Decyl(dimethyl)amine Oxide
fo-9349e66ec5635306
Identity
- Type
- Neutral molecule
- CAS
- 2605-79-0
- EC
- 220-020-5
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 57 across every transformer
Structure
What it is used for
1
Roles, not types. A substance bears as many as apply — sulfluramid is an
insecticide and an acaricide — and each is a class ChEBI curates, asserted
with ChEBI’s own has role. The narrow ones publish the broad
ones alongside them, so a substance filed as a herbicide is a pesticide
here too. See agricultural
chemicals for what the axis is and which classes are published.
| Role | Definition | Evidence |
|---|---|---|
| environmental contaminant CHEBI:78298 | Any minor or unwanted substance introduced into the environment that can have undesired effects. | ChEBI |
Alternative labels
31- 1-Decanamine, N,N-dimethyl-, N-oxide
- Ammonyx C 10
- Ammonyx DO
- Ammonyx DO 40
- Ammonyx DO-C 10
- Amphitol 10N
- Aromox DM 10DW
- Barlox 10S
- Cadenax DM 10DW
- Capric dimethyl amine oxide
- Decamine oxide
- Decyl dimethyl amine oxide
- Decyl-N,N-dimethylamine oxide
- Decylamine oxide
- Decylamine, N,N-dimethyl-, N-oxide
- Decyldimethylamine N-oxide
- Decyldimethylamine oxide
- Dimethyl decylamine oxide
- Euroxide DO 40
- Genaminox DC 40
- Genaminox K 10
- Macat AO 10
- N,N-Dimethyl decyl amine oxide
- N,N-Dimethyl-1-decanamine oxide
- N,N-Dimethyl-1-decanamine-N-oxide
- N,N-Dimethyl-N-decylamine N-oxide
- N,N-Dimethyl-n-decylamine oxide
- N,N-dimethyldecylamine N-oxide
- N-Decyl-N,N-dimethylamine oxide
- Tegotens DO
- Tegotens DO 40
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | ZRKZFNZPJKEWPC-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3 |
| IUPAC name chemrof:IUPAC_name | Decyl(dimethyl)amine Oxide |
| Molecular formula chemrof:molecular_formula | C12H27NO |
| Molecular mass chemrof:molecular_mass | 201.354 |
| Monoisotopic mass chemrof:monoisotopic_mass | 201.20926, 201.209264 |
| SMILES string chemrof:smiles_string | CCCCCCCCCC[N+](C)(C)[O-] |
Known URLs
16Where 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=2605-79-0 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:41899 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.018.201 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID7042190 | enrich_references.pubchem_identifier_url |
| drugbank.ca | https://www.drugbank.ca/drugs/DB02613 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1232157 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/G387VUT5EZ | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J192.113D | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=147186 | enrich_references.pubchem_identifier_url |
| pdb-ccd | pdb-ccd:DDQ | enrich_references.chebi_xrefs |
| platform.opentargets.org | https://platform.opentargets.org/drug/CHEMBL1232157 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/62452 | enrich_references.pubchem_compound |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/15896049 | enrich_references.chebi_xrefs |
| reaxys | reaxys:2352550 | enrich_references.chebi_xrefs |
| rxnav.nlm.nih.gov | https://rxnav.nlm.nih.gov/id/rxnorm/1494854 | enrich_references.pubchem_identifier_url |
| Wikidata | https://www.wikidata.org/wiki/Q27093580 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| c4094818-f153-4451-9a72-578d4f76f151 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| cf9ae767-457f-4404-be6e-f07f9e00618a | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| ccfa5280-7f5a-49d1-b97f-ba895e590d98 | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| f5377644-5d6a-4382-b1e5-848ac7ee6986 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 5942af4e-1654-485c-b347-e303a78693be | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| 2266620a-5503-4c13-bc73-e0dd4edc7eb7 | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| ea07e983-8b05-4011-893b-f198ad94bdfd | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| 69ade055-20ae-4bb2-9311-28a455b97f80 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| 4228a85d-9a35-44ab-80d5-1f2c045654e9 | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| 7e7ea36a-e646-422f-b4cf-ae9f23b2e711 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 39b3f4b6-0582-4ada-8ffd-a04e75e54fa6 | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| 6a7de180-9e6c-44a7-94bf-3e988dc1d77a | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| 8568e5b9-95b0-493e-8538-92447c80c5fb | Environmental → Water → Unknown | EF 3.1 | kg | 4 |
History
Everything that changed this substance (57 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-9349e66ec5635306",
"prefLabel": [
{
"@value": "Decyl(dimethyl)amine Oxide",
"@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-Decanamine, N,N-dimethyl-, N-oxide",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:2605-79-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2605-79-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Ammonyx C 10",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:2605-79-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2605-79-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Ammonyx DO",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:2605-79-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2605-79-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Ammonyx DO 40",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:2605-79-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2605-79-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Ammonyx DO-C 10",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:2605-79-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2605-79-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Amphitol 10N",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:2605-79-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2605-79-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Aromox DM 10DW",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:2605-79-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2605-79-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Barlox 10S",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:2605-79-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2605-79-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Cadenax DM 10DW",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:2605-79-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2605-79-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Capric dimethyl amine oxide",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_41899"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "Decamine oxide",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:2605-79-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2605-79-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Decyl dimethyl amine oxide",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_41899"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "Decyl-N,N-dimethylamine oxide",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:2605-79-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2605-79-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Decylamine oxide",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_41899"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "Decylamine, N,N-dimethyl-, N-oxide",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:2605-79-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2605-79-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Decyldimethylamine N-oxide",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:2605-79-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2605-79-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Decyldimethylamine oxide",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:2605-79-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2605-79-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Dimethyl decylamine oxide",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:2605-79-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2605-79-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Euroxide DO 40",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:2605-79-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2605-79-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Genaminox DC 40",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:2605-79-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2605-79-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Genaminox K 10",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:2605-79-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2605-79-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Macat AO 10",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:2605-79-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2605-79-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "N,N-Dimethyl decyl amine oxide",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:2605-79-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2605-79-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "N,N-Dimethyl-1-decanamine oxide",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:2605-79-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2605-79-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "N,N-Dimethyl-1-decanamine-N-oxide",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_41899"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "N,N-Dimethyl-N-decylamine N-oxide",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:2605-79-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2605-79-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "N,N-Dimethyl-n-decylamine oxide",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:2605-79-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2605-79-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "N,N-dimethyldecylamine N-oxide",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_41899"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "N-Decyl-N,N-dimethylamine oxide",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:2605-79-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2605-79-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Tegotens DO",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:2605-79-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2605-79-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Tegotens DO 40",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:2605-79-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2605-79-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C12H27NO"
],
"attested_by": {
"C12H27NO": [
"enrich_references.chebi_semantic",
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_41899"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.generalized_empirical_formula"
},
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:62452"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CCCCCCCCCC[N+](C)(C)[O-]"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"CCCCCCCCCC[N+](C)(C)[O-]"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"Decyl(dimethyl)amine Oxide"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CCCCCCCCCC[N+](C)(C)[O-]"
]
}
],
"attested_by": {
"CCCCCCCCCC[N+](C)(C)[O-]": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"Decyl(dimethyl)amine Oxide"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CCCCCCCCCC[N+](C)(C)[O-]"
]
}
],
"attested_by": {
"InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"ZRKZFNZPJKEWPC-UHFFFAOYSA-N"
],
"attested_by": {
"ZRKZFNZPJKEWPC-UHFFFAOYSA-N": [
"enrich_references.chebi_semantic",
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "InChIKey",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_41899"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.inchi_key_string"
},
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:62452"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CCCCCCCCCC[N+](C)(C)[O-]"
]
}
]
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"@value": [
201.354
],
"attested_by": {
"201.354": [
"enrich_references.chebi_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular mass",
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_41899"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.mass"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CCCCCCCCCC[N+](C)(C)[O-]"
]
}
]
},
"https://w3id.org/chemrof/monoisotopic_mass": {
"@id": "https://w3id.org/chemrof/monoisotopic_mass",
"@value": [
201.20926,
201.209264
],
"attested_by": {
"201.20926": [
"enrich_references.chebi_semantic"
],
"201.209264": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"rdfs:label": "Monoisotopic mass",
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_41899"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.monoisotopic_mass"
},
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CCCCCCCCCC[N+](C)(C)[O-]"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CCCCCCCCCC[N+](C)(C)[O-]"
]
}
]
},
"https://w3id.org/chemrof/elemental_charge": {
"@id": "https://w3id.org/chemrof/elemental_charge",
"@value": [
0
],
"attested_by": {
"0": [
"enrich_references.chebi_semantic"
]
},
"rdfs:label": "Elemental charge",
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/NUM",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_41899"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.charge"
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"Decyl(dimethyl)amine Oxide"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"Decyl(dimethyl)amine Oxide"
]
},
"attested_by": {
"Decyl(dimethyl)amine Oxide": [
"opsin_iupac"
]
}
}
},
"references": [
{
"@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J192.113D",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:62452;CAS:2605-79-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2605-79-0]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.018.201",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:62452;CAS:2605-79-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2605-79-0]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=2605-79-0",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_41899"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID7042190",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:62452;CAS:2605-79-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2605-79-0]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/G387VUT5EZ",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:62452;CAS:2605-79-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2605-79-0]"
}
},
{
"@id": "https://platform.opentargets.org/drug/CHEMBL1232157",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:62452;CAS:2605-79-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2605-79-0]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/62452",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:62452;CAS:2605-79-0"
],
"prov:wasDerivedFrom": "pubchem.by_cas[2605-79-0]"
}
},
{
"@id": "https://pubmed.ncbi.nlm.nih.gov/15896049",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_41899"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "https://rxnav.nlm.nih.gov/id/rxnorm/1494854",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:62452;CAS:2605-79-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2605-79-0]"
}
},
{
"@id": "https://www.drugbank.ca/drugs/DB02613",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:62452;CAS:2605-79-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2605-79-0]"
}
},
{
"@id": "https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:41899",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_id_link",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_41899"
],
"prov:wasDerivedFrom": "chebi.id"
}
},
{
"@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1232157",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:62452;CAS:2605-79-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2605-79-0]"
}
},
{
"@id": "https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=147186",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:62452;CAS:2605-79-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2605-79-0]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q27093580",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:62452;CAS:2605-79-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2605-79-0]"
}
},
{
"@id": "pdb-ccd:DDQ",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_41899"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "reaxys:2352550",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_41899"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "2266620a-5503-4c13-bc73-e0dd4edc7eb7",
"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": [
"2605-79-0"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=2605-79-0"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=2605-79-0"
}
],
"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": [
"220-020-5"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=220-020-5"
],
"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,
"http://www.w3.org/2004/02/skos/core#definition": [
{
"@value": "A tertiary amine oxide that is the N-oxide of N,N-dimethyldecan-1-amine.",
"@language": "en",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_definition",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_41899"
],
"prov:wasDerivedFrom": "chebi.definition"
}
}
],
"@type": [
"https://w3id.org/chemrof/NeutralMolecule"
],
"http://purl.obolibrary.org/obo/RO_0000087": [
{
"@id": "http://purl.obolibrary.org/obo/CHEBI_78298",
"rdfs:label": "environmental contaminant",
"http://www.w3.org/2004/02/skos/core#definition": "Any minor or unwanted substance introduced into the environment that can have undesired effects.",
"provenance": {
"prov:wasGeneratedBy": "chebi_roles",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"ChEBI"
],
"prov:wasDerivedFrom": "http://semanticscience.org/resource/CHEMINF_000446 -> ChEBI RO:0000087"
}
}
]
}
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