Consensus flow list

Identity

Type
Neutral molecule
CAS
7700-17-6
EC
231-720-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Crotoxyphos

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

Alternative labels

12

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string XXXSILNSXNPGKG-ZHACJKMWSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C14H19O6P/c1-11(20-21(16,17-3)18-4)10-14(15)19-12(2)13-8-6-5-7-9-13/h5-10,12H,1-4H3/b11-10+
Isomeric SMILES string chemrof:isomeric_smiles_string COP(=O)(OC)O/C(C)=C/C(=O)OC(C)c1ccccc1
IUPAC name chemrof:IUPAC_name (E)-3-dimethoxyphosphoryloxy-2-butenoic acid 1-phenylethyl ester, (E)-3-dimethoxyphosphoryloxybut-2-enoic acid 1-phenylethyl ester, 1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate
Molecular formula chemrof:molecular_formula C14H19O6P
Molecular mass chemrof:molecular_mass 314.274
Monoisotopic mass chemrof:monoisotopic_mass 314.09192, 314.091925
SMILES string chemrof:smiles_string COP(=O)(OC)OC(C)=CC(=O)OC(C)c1ccccc1

Known URLs

14

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=7700-17-6 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82110 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.028.837 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID6037514 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2104169 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/B05A48683J enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J34.913E enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C18971 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C18971 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=143674 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C80598 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/5371578 enrich_references.pubchem_compound
vsdb vsdb:1291 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q27155755 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
2905c657-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
08a91e70-3ddc-11dd-9dc8-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
f3fe6778-2a93-41d9-810d-646c55f382f3 Environmental → Air → Indoor EF 3.1 kg 2
08a91e70-3ddc-11dd-9dc7-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
08a91e70-3ddc-11dd-9dc9-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
08a91e70-3ddc-11dd-9dc6-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 2
08a91e70-3ddc-11dd-9dc4-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 2
08a91e70-3ddc-11dd-9e01-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 2
08a91e70-3ddc-11dd-9dc5-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 2
08a91e70-3ddc-11dd-9dcb-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
08a91e70-3ddc-11dd-9e02-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 2
08a91e70-3ddc-11dd-9dca-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 2
08a91e70-3ddc-11dd-9dcc-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-a174dd5b2f3d6018",
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    {
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  ],
  "altLabel": [
    {
      "@value": "2-Butenoic acid, 3-[(dimethoxyphosphinyl)oxy]-, 1-phenylethyl ester, (2E)-",
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    },
    {
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      }
    },
    {
      "@value": "3-Hydroxycrotonic acid α-methylbenzyl ester dimethyl phosphate",
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    },
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      "@value": "Ciodrin",
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    },
    {
      "@value": "Crotonic acid, 3-hydroxy-, α-methylbenzyl ester, dimethyl phosphate, (E)-",
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    },
    {
      "@value": "Crotoxyfos",
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      "@value": "Cyodrin",
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      }
    },
    {
      "@value": "Dimethyl 2-(α-methylbenzyloxycarbonyl)-1-methylvinyl phosphate",
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    },
    {
      "@value": "O,O-Dimethyl O-[1-methyl-2-(1-phenylcarbethoxy)vinyl] phosphate",
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    },
    {
      "@value": "Pantozol 1",
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      }
    },
    {
      "@value": "trans-Crotoxyphos",
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    },
    {
      "@value": "Volfazol",
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