Brightway Flows 1.0
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6-phenylcaproic Acid

fo-189ec9790196cdc2

Identity

Type
Neutral molecule
CAS
5581-75-9
EC
622-564-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 6-phenylcaproic Acid

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string JTXZPQIXIXYMDY-UHFFFAOYSA-M, JTXZPQIXIXYMDY-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C12H16O2/c13-12(14)10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,13,14)
IUPAC name chemrof:IUPAC_name 6-phenylcaproic Acid
Molecular formula chemrof:molecular_formula C12H15O2-, C12H16O2
Molecular mass chemrof:molecular_mass 192.258
Monoisotopic mass chemrof:monoisotopic_mass 192.11503
SMILES string chemrof:smiles_string O=C(O)CCCCCc1ccccc1

Known URLs

9

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=5581-75-9 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.151.314 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID90204398 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=66179 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/43U2R7T4EC enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J261.082E enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6992608 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/79695 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q27258669 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
9a061187-e5df-40f4-9784-8f9413252b17 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
249861a9-637a-4a31-914d-8fd84cbde7fd Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
7d1b14d7-0526-4180-bad5-27e4d6aaa4fa Environmental → Air → Indoor EF 3.1 kg 2
f421f3a7-6a37-49c0-a6f2-984477a941df Environmental → Air → Long-term EF 3.1 kg 0
08524eaa-c7b8-438b-90f6-eaf816cce86f Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
10c725de-446c-479e-ba28-42abc3bad90a Environmental → Air → Unknown EF 3.1 kg 2
fe3c13c2-2fb3-415c-bdb7-a22212062f52 Environmental → Ground → Agricultural EF 3.1 kg 2
b972504f-1f62-4d0e-8027-f4f54175d379 Environmental → Ground → Non-agricultural EF 3.1 kg 2
af605142-cdfb-4413-a8e2-5761691b2b04 Environmental → Ground → Unknown EF 3.1 kg 2
59f7bd71-9440-4f06-83c2-3416ee30dd89 Environmental → Water → Long-term EF 3.1 kg 0
eea42049-9bf6-4b4d-b029-2a5d58db4cf9 Environmental → Water → Ocean EF 3.1 kg 2
106be980-c747-4bd9-850c-6586643a1cc2 Environmental → Water → Surface water EF 3.1 kg 2
90649a81-1be6-4fbe-89d4-a44c45de9070 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-189ec9790196cdc2",
  "prefLabel": [
    {
      "@value": "6-phenylcaproic Acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C12H15O2-",
        "C12H16O2"
      ],
      "attested_by": {
        "C12H15O2-": [
          "enrich_references.pubchem_semantic"
        ],
        "C12H16O2": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
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          "prov:hadPrimarySource": [
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    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
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      },
      "rdfs:label": "InChIKey",
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        },
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
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        ]
      },
      "attested_by": {
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        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "rdfs:label": "Molecular mass",
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      ],
      "provenance": [
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          ]
        },
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        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
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      "provenance": [
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        },
        {
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          "prov:hadPrimarySource": [
            "O=C(O)CCCCCc1ccccc1"
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        }
      ],
      "attested_by": {
        "192.11503": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
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  "created_from": {
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    "seed_uuid": "08524eaa-c7b8-438b-90f6-eaf816cce86f",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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}

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