6,6'-di-tert-butyl-4,4'-thiodi-m-cresol
fo-52089ad17d7c2b9c
Identity
- Type
- Neutral molecule
- CAS
- 96-69-5
- EC
- 202-525-2
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 54 across every transformer
Structure
Alternative labels
48- 1,1′-Thiobis(2-methyl-4-hydroxy-5-tert-butyl)benzene
- 2,2′-Di-tert-butyl-5,5′-dimethyl-4,4′-thiodiphenol
- 2-tert-Butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol
- 4,4′-Bis(6-tert-butyl-m-cresol) sulfide
- 4,4′-Thiobis(3-methyl-6-tert-butylphenol)
- 4,4′-Thiobis(6-t-butyl-m-cresol)
- 4,4′-Thiobis(6-tert-butyl-m-cresol)
- 4,4′-Thiobis[2-(1,1-dimethylethyl)-5-methylphenol]
- 4,4′-Thiobis[2-tert-butyl-5-methylphenol]
- 4,4′-Thiobis[3-methyl-6-tert-butylphenol]
- 4,4′-Thiobis[6-tert-butyl-3-methylphenol]
- 4,4′-Thiobis[6-tert-butyl-m-cresol]
- Antage Crystal
- Antigene WX-R
- Antioxidant B 102
- Antioxidant BPS
- Antioxidant TMB 6
- AO-TBM 6
- Bis(2-methyl-4-hydroxy-5-tert-butylphenyl) sulfide
- Bis(2-methyl-5-tert-butyl-4-hydroxyphenyl) sulfide
- Bis(3-tert-butyl-4-hydroxy-6-methylphenyl) sulfide
- Bis(4-hydroxy-5-tert-butyl-2-methylphenyl) sulfide
- Bis(5-tert-butyl-4-hydroxy-2-methylphenyl) sulfide
- Disperse MB 61
- Durad AX 16
- Lowinox 44S36
- Lowinox Rosin 6
- Lowinox TBM 6
- Lowinox TBM 6P
- m-Cresol, 4,4′-thiobis[6-tert-butyl-
- Nonflex BPS
- Nonflex BPS-R
- Phenol, 4,4′-thiobis[2-(1,1-dimethylethyl)-5-methyl-
- Santonox
- Santonox BM
- Santonox R
- Santonox TBMC
- Santowhite Crystals
- Seenox BCS
- Sumilizer WX
- Sumilizer WX-R
- Sumilizer WX-RC
- Thioalkofen BM
- Thioalkofen BM 4
- Thioalkofen BMCh
- Thioalkofen MBCh
- Yoshinox S
- Yoshinox SR
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | HXIQYSLFEXIOAV-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C22H30O2S/c1-13-9-17(23)15(21(3,4)5)11-19(13)25-20-12-16(22(6,7)8)18(24)10-14(20)2/h9-12,23-24H,1-8H3 |
| IUPAC name chemrof:IUPAC_name | 6,6'-di-tert-butyl-4,4'-thiodi-m-cresol |
| Molecular formula chemrof:molecular_formula | C22H30O2S |
| Molecular mass chemrof:molecular_mass | 358.547 |
| Monoisotopic mass chemrof:monoisotopic_mass | 358.196651 |
| SMILES string chemrof:smiles_string | Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C |
Known URLs
13Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.
| Resource | URL | Recorded by |
|---|---|---|
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=57062-46-1 | enrich_references.pubchem_identifier_url |
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=96-69-5 | enrich_references.consensus_cas_link |
| cdc.gov | https://www.cdc.gov/niosh-rtecs/GP3010B0.html | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.002.297 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID4021341 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=35388 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1526319 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/3CA5G9822V | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0247683 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J5.161F | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/7308 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=124502 | enrich_references.pubchem_identifier_url |
| Wikidata | https://www.wikidata.org/wiki/Q20965073 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| f00b1df1-cd14-4626-80d2-74d82d224b4a | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 5cbc0068-c7b4-483b-bc09-53f2a2e2f550 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 26e1abeb-ddd1-4c36-979b-e70384e11c38 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 733efff3-1bc3-4da9-8f0d-cd58a27e335f | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 75ea8fff-f6fe-4563-939a-f9b3e910701f | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 72e1a7ce-14a0-484b-9313-bbbb291176a7 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 1be0d882-0ccd-4aaa-a639-7938145159da | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| fe7bf833-f960-45c9-a21b-07cc6923b706 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| 629471a8-c187-45ab-8f7b-84f06b84abe3 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 3a89562c-81dc-4751-9159-08ee1d1bd598 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 0f7843fa-3717-4308-9e62-5aedbeb2ffe6 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| a224d5a7-6de9-40ab-8548-df6018f6a3de | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 65a60aa0-898d-48b6-9929-3e06474c35ce | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (54 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-52089ad17d7c2b9c",
"prefLabel": [
{
"@value": "6,6'-di-tert-butyl-4,4'-thiodi-m-cresol",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "bootstrap_labels",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "legacy name field"
}
}
],
"altLabel": [
{
"@value": "1,1′-Thiobis(2-methyl-4-hydroxy-5-tert-butyl)benzene",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2,2′-Di-tert-butyl-5,5′-dimethyl-4,4′-thiodiphenol",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2-tert-Butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "4,4′-Bis(6-tert-butyl-m-cresol) sulfide",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "4,4′-Thiobis(3-methyl-6-tert-butylphenol)",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "4,4′-Thiobis(6-t-butyl-m-cresol)",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "4,4′-Thiobis(6-tert-butyl-m-cresol)",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "4,4′-Thiobis[2-(1,1-dimethylethyl)-5-methylphenol]",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "4,4′-Thiobis[2-tert-butyl-5-methylphenol]",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "4,4′-Thiobis[3-methyl-6-tert-butylphenol]",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "4,4′-Thiobis[6-tert-butyl-3-methylphenol]",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "4,4′-Thiobis[6-tert-butyl-m-cresol]",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Antage Crystal",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Antigene WX-R",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Antioxidant B 102",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Antioxidant BPS",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Antioxidant TMB 6",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "AO-TBM 6",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Bis(2-methyl-4-hydroxy-5-tert-butylphenyl) sulfide",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Bis(2-methyl-5-tert-butyl-4-hydroxyphenyl) sulfide",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Bis(3-tert-butyl-4-hydroxy-6-methylphenyl) sulfide",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Bis(4-hydroxy-5-tert-butyl-2-methylphenyl) sulfide",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Bis(5-tert-butyl-4-hydroxy-2-methylphenyl) sulfide",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Disperse MB 61",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Durad AX 16",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Lowinox 44S36",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Lowinox Rosin 6",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Lowinox TBM 6",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Lowinox TBM 6P",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "m-Cresol, 4,4′-thiobis[6-tert-butyl-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Nonflex BPS",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Nonflex BPS-R",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Phenol, 4,4′-thiobis[2-(1,1-dimethylethyl)-5-methyl-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Santonox",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Santonox BM",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Santonox R",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Santonox TBMC",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Santowhite Crystals",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Seenox BCS",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Sumilizer WX",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Sumilizer WX-R",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Sumilizer WX-RC",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Thioalkofen BM",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Thioalkofen BM 4",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Thioalkofen BMCh",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Thioalkofen MBCh",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Yoshinox S",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Yoshinox SR",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:96-69-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C22H30O2S"
],
"attested_by": {
"C22H30O2S": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:7308"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"HXIQYSLFEXIOAV-UHFFFAOYSA-N"
],
"attested_by": {
"HXIQYSLFEXIOAV-UHFFFAOYSA-N": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "InChIKey",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:7308"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"6,6'-di-tert-butyl-4,4'-thiodi-m-cresol"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C"
]
}
],
"attested_by": {
"Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C22H30O2S/c1-13-9-17(23)15(21(3,4)5)11-19(13)25-20-12-16(22(6,7)8)18(24)10-14(20)2/h9-12,23-24H,1-8H3"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"6,6'-di-tert-butyl-4,4'-thiodi-m-cresol"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C"
]
}
],
"attested_by": {
"InChI=1S/C22H30O2S/c1-13-9-17(23)15(21(3,4)5)11-19(13)25-20-12-16(22(6,7)8)18(24)10-14(20)2/h9-12,23-24H,1-8H3": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"6,6'-di-tert-butyl-4,4'-thiodi-m-cresol"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"6,6'-di-tert-butyl-4,4'-thiodi-m-cresol"
]
},
"attested_by": {
"6,6'-di-tert-butyl-4,4'-thiodi-m-cresol": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
358.547
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CC1=CC(=C(C=C1SC2=CC(=C(C=C2C)O)C(C)(C)C)C(C)(C)C)O"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C"
]
}
],
"attested_by": {
"358.547": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
},
"https://w3id.org/chemrof/monoisotopic_mass": {
"@id": "https://w3id.org/chemrof/monoisotopic_mass",
"rdfs:label": "Monoisotopic mass",
"@value": [
358.196651
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CC1=CC(=C(C=C1SC2=CC(=C(C=C2C)O)C(C)(C)C)C(C)(C)C)O"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C"
]
}
],
"attested_by": {
"358.196651": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
}
},
"references": [
{
"@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J5.161F",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:7308;CAS:96-69-5"
],
"prov:wasDerivedFrom": "pubchem.identifiers[96-69-5]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.002.297",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:7308;CAS:96-69-5"
],
"prov:wasDerivedFrom": "pubchem.identifiers[96-69-5]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=57062-46-1",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:7308;CAS:96-69-5"
],
"prov:wasDerivedFrom": "pubchem.identifiers[96-69-5]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=96-69-5",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"96-69-5"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID4021341",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:7308;CAS:96-69-5"
],
"prov:wasDerivedFrom": "pubchem.identifiers[96-69-5]"
}
},
{
"@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=35388",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:7308;CAS:96-69-5"
],
"prov:wasDerivedFrom": "pubchem.identifiers[96-69-5]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/3CA5G9822V",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:7308;CAS:96-69-5"
],
"prov:wasDerivedFrom": "pubchem.identifiers[96-69-5]"
}
},
{
"@id": "https://hmdb.ca/metabolites/HMDB0247683",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:7308;CAS:96-69-5"
],
"prov:wasDerivedFrom": "pubchem.identifiers[96-69-5]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/7308",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:7308;CAS:96-69-5"
],
"prov:wasDerivedFrom": "pubchem.by_cas[96-69-5]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=124502",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:7308;CAS:96-69-5"
],
"prov:wasDerivedFrom": "pubchem.identifiers[96-69-5]"
}
},
{
"@id": "https://www.cdc.gov/niosh-rtecs/GP3010B0.html",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:7308;CAS:96-69-5"
],
"prov:wasDerivedFrom": "pubchem.identifiers[96-69-5]"
}
},
{
"@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1526319",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:7308;CAS:96-69-5"
],
"prov:wasDerivedFrom": "pubchem.identifiers[96-69-5]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q20965073",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:7308;CAS:96-69-5"
],
"prov:wasDerivedFrom": "pubchem.identifiers[96-69-5]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "0f7843fa-3717-4308-9e62-5aedbeb2ffe6",
"seed_source": "EF 3.1",
"semantic_typing": {
"rule": "neutral_molecule",
"reason": "",
"types": [
"https://w3id.org/chemrof/NeutralMolecule"
],
"provenance": {
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "brightway-flows",
"prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
}
}
},
"classifications": {
"http://semanticscience.org/resource/CHEMINF_000446": {
"@value": [
"96-69-5"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=96-69-5"
}
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
"http://semanticscience.org/resource/CHEMINF_000447": {
"@value": [
"202-525-2"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=202-525-2"
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "ec_numbers"
}
}
},
"origin_qualifier": null,
"parent_flow_object_id": null,
"parent_intervention_id": null,
"@type": [
"https://w3id.org/chemrof/NeutralMolecule"
]
}Something wrong here?
- This substance is published under the wrong name
- This is not that chemical
- This record is two substances, or it is a second copy of one
You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works