Consensus flow list

Identity

Type
Chemical salt
CAS
39300-45-3
EC
254-408-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Dinocap

This substance carries 6 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

12

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string AFYIFJXNVMNPLD-URCMJFOTSA-N, HBAUNJPHCPXWNK-WEVVVXLNSA-N, ZVJZHLVSRSKTNE-OPIVVEOKSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/2C18H24N2O6/c1-4-8-17(21)26-18-14(10-7-5-6-9-13(2)3)11-15(19(22)23)12-16(18)20(24)25;1-4-8-17(21)26-18-15(19(22)23)11-14(12-16(18)20(24)25)10-7-5-6-9-13(2)3/h2*4,8,11-13H,5-7,9-10H2,1-3H3/b2*8-4+, InChI=1S/C10H9NO4.C8H18.HNO2/c1-2-5-10(12)15-9-7-4-3-6-8(9)11(13)14;1-3-5-7-8-6-4-2;2-1-3/h2-7H,1H3;3-8H2,1-2H3;(H,2,3)/b5-2+;;, InChI=1S/C18H24N2O6/c1-4-6-7-8-10-13(3)15-11-14(20(24)25)12-19(18(22)23)17(15)26-16(21)9-5-2/h5,9,11-13H,4,6-8,10H2,1-3H3/b9-5+
Isomeric SMILES string chemrof:isomeric_smiles_string C/C=C/C(=O)OC1=C(C=C(C=C1[N+](=O)[O-])CCCCCC(C)C)[N+](=O)[O-].C/C=C/C(=O)OC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CCCCCC(C)C, CCCCCCC(C)C1=C([N+](=CC(=C1)[N+](=O)[O-])C(=O)[O-])OC(=O)/C=C/C, CCCCCCCC.C/C=C/C(=O)OC1=CC=CC=C1[N+](=O)[O-].N(=O)O
IUPAC name chemrof:IUPAC_name (2-nitrophenyl) (E)-but-2-enoate;nitrous acid;octane, (E)-2-butenoic acid (2-nitrophenyl) ester;nitrous acid;octane, (E)-2-butenoic acid [2-(6-methylheptyl)-4,6-dinitrophenyl] ester;(E)-2-butenoic acid [4-(6-methylheptyl)-2,6-dinitrophenyl] ester, (E)-but-2-enoic acid (2-nitrophenyl) ester;nitrous acid;n-octane, (E)-but-2-enoic acid [2-(6-methylheptyl)-4,6-dinitro-phenyl] ester;(E)-but-2-enoic acid [4-(6-methylheptyl)-2,6-dinitro-phenyl] ester, 2-[(E)-but-2-enoyl]oxy-3-(1-methylheptyl)-5-nitro-pyridin-1-ium-1-carboxylate, 2-[(E)-but-2-enoyl]oxy-5-nitro-3-octan-2-yl-pyridin-1-ium-1-carboxylate, 2-[(E)-but-2-enoyl]oxy-5-nitro-3-octan-2-ylpyridin-1-ium-1-carboxylate, 5-nitro-3-octan-2-yl-2-[(E)-1-oxobut-2-enoxy]-1-pyridin-1-iumcarboxylate, [2-(6-methylheptyl)-4,6-dinitro-phenyl] (E)-but-2-enoate;[4-(6-methylheptyl)-2,6-dinitro-phenyl] (E)-but-2-enoate, [2-(6-methylheptyl)-4,6-dinitrophenyl] (E)-but-2-enoate;[4-(6-methylheptyl)-2,6-dinitrophenyl] (E)-but-2-enoate
Molecular formula chemrof:molecular_formula C18H24N2O6, C18H28N2O6, C36H48N4O12
SMILES string chemrof:smiles_string CC=CC(=O)Oc1c(CCCCCC(C)C)cc([N+](=O)[O-])cc1[N+](=O)[O-].CC=CC(=O)Oc1c([N+](=O)[O-])cc(CCCCCC(C)C)cc1[N+](=O)[O-], CC=CC(=O)Oc1c(C(C)CCCCCC)cc([N+](=O)[O-])c[n+]1C(=O)[O-], CC=CC(=O)Oc1ccccc1[N+](=O)[O-].CCCCCCCC.O=NO

Known URLs

7

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=39300-45-3 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.049.444 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0881 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/156614068 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/163198912 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/171042517 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#3082 enrich_references.pubchem_identifier_url

Elementary flows

14
Flow Context Source Unit CFs
4ba4ef7f-dfad-4b8e-8d98-2cae37798499 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
b7991647-9718-482c-968d-0d82e060b22a Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
d5a1351f-4839-44bb-8f0e-611805f631ce Environmental → Air → Indoor EF 3.1 kg 4
7747b0f7-e681-4345-b716-183cff812c86 Environmental → Air → Long-term EF 3.1 kg 0
2d69aecb-40f8-4004-bdc2-828596f2b63f Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
a327ac44-7c3d-410f-9489-d10d43bde4f7 Environmental → Air → Unknown EF 3.1 kg 4
2ccf20f9-c48b-47e1-8e17-83a97301d993 Environmental → Ground → Agricultural EF 3.1 kg 4
34b0bcac-32b9-4eb9-9d03-e542e0f5ed6d Environmental → Ground → Non-agricultural EF 3.1 kg 4
550e11ee347a8a3730dcf657d75a32555266dff8 Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
50ca1eff-ab32-44e6-b798-8537cba4e7ff Environmental → Ground → Unknown EF 3.1 kg 4
81964b36-3569-41dc-b7c5-c89a08797f4d Environmental → Water → Long-term EF 3.1 kg 0
2cac7189-227d-4c06-b3f0-bfdac91479d1 Environmental → Water → Ocean EF 3.1 kg 4
de4b7e77-d6ec-4e85-b1d3-60709f560e7e Environmental → Water → Surface water EF 3.1 kg 4
c60607e2-1868-4196-9af4-b24f6dd67499 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-dfad3041627a565e",
  "prefLabel": [
    {
      "@value": "Dinocap",
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  ],
  "altLabel": [
    {
      "@value": "2-Butenoic acid, 2(or 4)-isooctyl-4,6(or 2,6)-dinitrophenyl ester",
      "@language": "en",
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    },
    {
      "@value": "Caprane",
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        ],
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      }
    },
    {
      "@value": "Carathane",
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    },
    {
      "@value": "Crotothane",
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      }
    },
    {
      "@value": "Dicap",
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      }
    },
    {
      "@value": "DPC",
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    },
    {
      "@value": "DPC (pesticide)",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Karathane",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Karathane 25",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Karathane FN 57",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Karathane LC",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Mildex",
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  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C18H24N2O6",
        "C18H28N2O6",
        "C36H48N4O12"
      ],
      "attested_by": {
        "C18H24N2O6": [
          "enrich_references.pubchem_semantic"
        ],
        "C18H28N2O6": [
          "enrich_references.pubchem_semantic"
        ],
        "C36H48N4O12": [
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C/C=C/C(=O)OC1=C(C=C(C=C1[N+](=O)[O-])CCCCCC(C)C)[N+](=O)[O-].C/C=C/C(=O)OC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CCCCCC(C)C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "AFYIFJXNVMNPLD-URCMJFOTSA-N",
        "HBAUNJPHCPXWNK-WEVVVXLNSA-N",
        "ZVJZHLVSRSKTNE-OPIVVEOKSA-N"
      ],
      "attested_by": {
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        "HBAUNJPHCPXWNK-WEVVVXLNSA-N": [
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        ],
        "ZVJZHLVSRSKTNE-OPIVVEOKSA-N": [
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      },
      "rdfs:label": "InChIKey",
      "provenance": [
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        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C/C=C/C(=O)OC1=C(C=C(C=C1[N+](=O)[O-])CCCCCC(C)C)[N+](=O)[O-].C/C=C/C(=O)OC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CCCCCC(C)C"
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    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "CC=CC(=O)Oc1c(CCCCCC(C)C)cc([N+](=O)[O-])cc1[N+](=O)[O-].CC=CC(=O)Oc1c([N+](=O)[O-])cc(CCCCCC(C)C)cc1[N+](=O)[O-]",
        "CC=CC(=O)Oc1c(C(C)CCCCCC)cc([N+](=O)[O-])c[n+]1C(=O)[O-]",
        "CC=CC(=O)Oc1ccccc1[N+](=O)[O-].CCCCCCCC.O=NO"
      ],
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        "C/C=C/C(=O)OC1=C(C=C(C=C1[N+](=O)[O-])CCCCCC(C)C)[N+](=O)[O-].C/C=C/C(=O)OC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CCCCCC(C)C": [
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        "CC=CC(=O)OC1=C(C=C(C=C1[N+](=O)[O-])CCCCCC(C)C)[N+](=O)[O-].CC=CC(=O)OC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CCCCCC(C)C": [
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        ],
        "CCCCCCCC.C/C=C/C(=O)OC1=CC=CC=C1[N+](=O)[O-].N(=O)O": [
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        ],
        "CCCCCCCC.CC=CC(=O)OC1=CC=CC=C1[N+](=O)[O-].N(=O)O": [
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      },
      "rdfs:label": "SMILES",
      "provenance": [
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    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/2C18H24N2O6/c1-4-8-17(21)26-18-14(10-7-5-6-9-13(2)3)11-15(19(22)23)12-16(18)20(24)25;1-4-8-17(21)26-18-15(19(22)23)11-14(12-16(18)20(24)25)10-7-5-6-9-13(2)3/h2*4,8,11-13H,5-7,9-10H2,1-3H3/b2*8-4+",
        "InChI=1S/C10H9NO4.C8H18.HNO2/c1-2-5-10(12)15-9-7-4-3-6-8(9)11(13)14;1-3-5-7-8-6-4-2;2-1-3/h2-7H,1H3;3-8H2,1-2H3;(H,2,3)/b5-2+;;",
        "InChI=1S/C18H24N2O6/c1-4-6-7-8-10-13(3)15-11-14(20(24)25)12-19(18(22)23)17(15)26-16(21)9-5-2/h5,9,11-13H,4,6-8,10H2,1-3H3/b9-5+"
      ],
      "attested_by": {
        "InChI=1S/2C18H24N2O6/c1-4-8-17(21)26-18-14(10-7-5-6-9-13(2)3)11-15(19(22)23)12-16(18)20(24)25;1-4-8-17(21)26-18-15(19(22)23)11-14(12-16(18)20(24)25)10-7-5-6-9-13(2)3/h2*4,8,11-13H,5-7,9-10H2,1-3H3/b2*8-4+": [
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        ],
        "InChI=1S/C10H9NO4.C8H18.HNO2/c1-2-5-10(12)15-9-7-4-3-6-8(9)11(13)14;1-3-5-7-8-6-4-2;2-1-3/h2-7H,1H3;3-8H2,1-2H3;(H,2,3)/b5-2+;;": [
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        "InChI=1S/C18H24N2O6/c1-4-6-7-8-10-13(3)15-11-14(20(24)25)12-19(18(22)23)17(15)26-16(21)9-5-2/h5,9,11-13H,4,6-8,10H2,1-3H3/b9-5+": [
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      "rdfs:label": "InChI",
      "provenance": [
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