Consensus flow list

Trans-nonachlor

fo-c4c7e365a82d7e7f

Identity

Type
NeutralMolecule
CAS
39765-80-5
EC
—
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Trans-nonachlor

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

6

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string OCHOKXCPKDPNQU-DFACZZRHSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H5Cl9/c11-3-1-2(4(12)5(3)13)9(17)7(15)6(14)8(1,16)10(9,18)19/h1-5H, InChI=1S/C10H5Cl9/c11-3-1-2(4(12)5(3)13)9(17)7(15)6(14)8(1,16)10(9,18)19/h1-5H/t1-,2+,3+,4-,5-,8+,9-, InChI=1S/C10H5Cl9/c11-3-1-2(4(12)5(3)13)9(17)7(15)6(14)8(1,16)10(9,18)19/h1-5H/t1-,2+,3+,4-,5?,8+,9-
Isomeric SMILES string chemrof:isomeric_smiles_string ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@H]([C@H](Cl)C(Cl)[C@@H]3Cl)[C@@]1(Cl)C2(Cl)Cl
IUPAC name chemrof:IUPAC_name (1S,2R,3S,5R,6S,7R)-1,3,4,5,7,8,9,10,10-nonachlorotricyclo[5.2.1.02,6]dec-8-ene, (1S,2R,3S,5R,6S,7R)-1,3,4,5,7,8,9,10,10-nonakis(chloranyl)tricyclo[5.2.1.02,6]dec-8-ene
Molecular formula chemrof:molecular_formula C10H5Cl9
Molecular mass chemrof:molecular_mass 444.227
Monoisotopic mass chemrof:monoisotopic_mass 439.758799, 439.7588
SMILES string chemrof:smiles_string ClC1=C(Cl)C2(Cl)C3C(Cl)C(Cl)C(Cl)C3C1(Cl)C2(Cl)Cl

Known URLs

17

Where 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=39765-80-5 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81540 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.151.539 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.151.542 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID40872581 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5052709 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/2PFJ22N0EU enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/9LP364CK91 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0059570 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J124.958D enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J653.361B enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C18145 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C18145 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=49728 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/12313421 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/16801591 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q27155454 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
e777c670-e901-48b0-9b07-eb45ed594e8a Environmental → Air → Aircraft cruise height EF 3.1 kg 2
c88ae666-8d84-452a-83fd-bcbfa58d2d73 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
22248e52-9f1b-4a62-8391-7904b27d2170 Environmental → Air → Indoor EF 3.1 kg 2
18c53999-9387-4017-bef8-c75aabce3bac Environmental → Air → Long-term EF 3.1 kg 0
793f978b-c570-44f6-b622-20dd81161aa8 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
1ce2dca6-b125-49e8-becf-6d9ef1a570cb Environmental → Air → Unknown EF 3.1 kg 2
3bd7ec8b-d7a6-4e9b-bf43-f6775d2c6cf9 Environmental → Ground → Agricultural EF 3.1 kg 2
c0de135b-aea6-4938-952a-2517c4bd0cae Environmental → Ground → Non-agricultural EF 3.1 kg 2
f2cbd084-7ffc-4d56-9c50-d731ea2c33d7 Environmental → Ground → Unknown EF 3.1 kg 2
b951f735-b0d8-47e5-8164-8ad0e070c54c Environmental → Water → Long-term EF 3.1 kg 0
ce3e4f6b-e1ae-493b-9d63-d19346021c2d Environmental → Water → Ocean EF 3.1 kg 2
014758ae-08ea-45ec-ab17-b98e622b3bc9 Environmental → Water → Surface water EF 3.1 kg 2
dbf75f19-b44c-45ee-8744-fa12f42aeeb2 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-c4c7e365a82d7e7f",
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  "altLabel": [
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      "@value": "(1R,2S,3R,4R,5S,6R,7S)-1,3,4,5,7,8,9,10,10-nonachlorotricyclo[5.2.1.0²,⁶]dec-8-ene",
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    {
      "@value": "(1α,2β,3α,3aα,4β,7β,7aα)-1,2,3,4,5,6,7,8,8-Nonachloro-2,3,3a,4,7,7a-hexahydro-4,7-methano-1H-indene",
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    },
    {
      "@value": "Nonachlor, trans-",
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