A-endosulfan
fo-c19144363b9c8f46
Identity
- Type
- Neutral molecule
- CAS
- 959-98-8
- EC
- —
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 58 across every transformer
Structure
This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.
Alternative labels
13- 5-Norbornene-2,3-dimethanol, 1,4,5,6,7,7-hexachloro-, cyclic sulfite, endo-
- 6,9-Methano-2,4,3-benzodioxathiepin, 6,7,8,9,10,10-hexachloro-1,5,5a,6,9,9a-hexahydro-, 3-oxide, (3α,5aβ,6α,9α,9aβ)-
- 6,9-Methano-2,4,3-benzodioxathiepin, 6,7,8,9,10,10-hexachloro-1,5,5a,6,9,9a-hexahydro-, 3-oxide, (5aR,6S,9R,9aS)-rel-
- Endosulfan 1
- Endosulfan A
- Endosulfan I
- Endosulphan I
- Thiodan I
- α-Benzoepin
- α-Endosulfan
- α-ES
- α-Thiodan
- β-Thionex
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | RDYMFSUJUZBWLH-AZVNHNRSSA-N, RDYMFSUJUZBWLH-BRZMKDEISA-N, RDYMFSUJUZBWLH-GDSHQCHSSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4+,7-,8+,19? |
| Isomeric SMILES string chemrof:isomeric_smiles_string | O=S1OC[C@@H]2[C@H](CO1)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl |
| IUPAC name chemrof:IUPAC_name | 6,9-Methano-2,4,3-benzodioxathiepin, 6,7,8,9,10,10-hexachloro-1,5,5a,6,9,9a-hexahydro-, 3-oxide, (5aR,6S,9R,9aS)-rel- |
| Molecular formula chemrof:molecular_formula | C9H6Cl6O3S |
| Molecular mass chemrof:molecular_mass | 406.929 |
| Monoisotopic mass chemrof:monoisotopic_mass | 403.816881 |
| SMILES string chemrof:smiles_string | O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl |
Known URLs
15Where 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=959-98-8 | enrich_references.consensus_cas_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.153.568 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID8037540 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID9037539 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2272379 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3561972 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/QY5Y9R7G0E | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/TT768EVS2A | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J238.601A | enrich_references.pubchem_identifier_url |
| pharos.nih.gov | https://pharos.nih.gov/ligands/NK5M1PLL88TS | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/12309460 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/12309467 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/6433227 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/erg/#2761 | enrich_references.pubchem_identifier_url |
| wikidata.org | https://www.wikidata.org/wiki/Q124432935 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 818cb6fa-0965-4341-8a44-0de106354d02 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 1237ccb6-deb2-49c7-95c5-82718f0be825 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 216ef072-0868-4018-9e52-5323f20cfa54 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 49cd4aee-03cf-4beb-841b-cc547b1acb2c | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 835ce252-d0bb-4b51-a20d-1b75b53822f9 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| f6fe5d10-0495-4960-bcd5-3f8b138b0182 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| be6a1745-9486-4bc6-b569-52fc9753531d | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| abab26fe-aab8-4ec1-ad38-e76dbbd50982 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| ad5a6d34-f2af-4ef0-82b7-0cb4266d0ed5 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 9fc9a0b0-0fc4-40c6-842b-bf32feacfe18 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| db0b4ded-1620-4981-82b6-0914eb16cb28 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 5f3d3ea5-2264-440c-b7af-5ce2cdbc3d62 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 690ac63c-86a4-45d0-92d6-dfec1a21f9c2 | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (58 changes)
Full record
Flow object JSON
{
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{
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{
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"properties": {
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},
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