2-hydroxy-5-(1-oxooctyl)benzoic Acid

2-Hydroxy-5-octanoylbenzoic acid
5-n-Octanoylsalicylic acid
5-Octanoylsalicylic acid
Benzoic acid, 2-hydroxy-5-(1-oxooctyl)-
Effaclark
n-Octanoyl-5-salicylic acid
β-Lipohydroxy acid

Property	Value
InChI2D key string chemrof:inchi2d_key_string	IXIGWKNBFPKCCD-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C15H20O4/c1-2-3-4-5-6-7-13(16)11-8-9-14(17)12(10-11)15(18)19/h8-10,17H,2-7H2,1H3,(H,18,19)
IUPAC name chemrof:IUPAC_name	2-hydroxy-5-(1-oxooctyl)benzoic Acid
Molecular formula chemrof:molecular_formula	C15H20O4
Molecular mass chemrof:molecular_mass	264.321
Monoisotopic mass chemrof:monoisotopic_mass	264.136159
SMILES string chemrof:smiles_string	CCCCCCCC(=O)c1ccc(O)c(C(=O)O)c1

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=78418-01-6	enrich_references.consensus_cas_link
chem.echa.europa.eu	https://chem.echa.europa.eu/100.101.664	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.233.084	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID801025584	enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/5F7PJF6AA4	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.458.858K	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/9838158	enrich_references.pubchem_compound
rxnav.nlm.nih.gov	https://rxnav.nlm.nih.gov/id/rxnorm/1492035	enrich_references.pubchem_identifier_url
Wikidata	https://www.wikidata.org/wiki/Q209407	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
787bde59-2af3-4030-8ba4-398cba8e7e64	Environmental → Air → Aircraft cruise height	EF 3.1	kg	4
f391b602-9c9d-4842-996a-d70ba32bfb88	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	4
6f66f3f3-7aed-42f0-a08f-dd200dee5e36	Environmental → Air → Indoor	EF 3.1	kg	4
83c03489-3e38-45d1-abe8-91f240bba23c	Environmental → Air → Long-term	EF 3.1	kg	0
673e7d6c-5fe0-43ab-8288-ac3987ef6a71	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	4
183d1c6e-3998-4375-a907-bd546f312c61	Environmental → Air → Unknown	EF 3.1	kg	4
cccb4ff9-9385-40d0-b73c-025d0ba134e1	Environmental → Ground → Agricultural	EF 3.1	kg	4
0b579515-127b-453f-8a22-88050de02a38	Environmental → Ground → Non-agricultural	EF 3.1	kg	4
05fa7b68-dd91-4ccf-b682-8f46f8cd0f37	Environmental → Ground → Unknown	EF 3.1	kg	4
82c53509-5729-4b22-8f6d-a9c41ea7e283	Environmental → Water → Long-term	EF 3.1	kg	0
ae57350e-129d-4179-9230-5f38877b2c2c	Environmental → Water → Ocean	EF 3.1	kg	4
6015d355-e157-4d00-9c6b-7df8f5aaeb6f	Environmental → Water → Surface water	EF 3.1	kg	4
95fae94b-d99e-4dc6-9a2d-e8a6346b8cb7	Environmental → Water → Unknown	EF 3.1	kg	4

Everything that changed this substance (55 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-e58704bdd14ff4f1",
  "prefLabel": [
    {
      "@value": "2-hydroxy-5-(1-oxooctyl)benzoic Acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2-Hydroxy-5-octanoylbenzoic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:78418-01-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=78418-01-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "5-n-Octanoylsalicylic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:78418-01-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=78418-01-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "5-Octanoylsalicylic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:78418-01-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=78418-01-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzoic acid, 2-hydroxy-5-(1-oxooctyl)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:78418-01-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=78418-01-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Effaclark",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:78418-01-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=78418-01-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "n-Octanoyl-5-salicylic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:78418-01-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=78418-01-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "β-Lipohydroxy acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:78418-01-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=78418-01-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C15H20O4"
      ],
      "attested_by": {
        "C15H20O4": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:9838158"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC(=O)c1ccc(O)c(C(=O)O)c1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "IXIGWKNBFPKCCD-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "IXIGWKNBFPKCCD-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:9838158"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC(=O)c1ccc(O)c(C(=O)O)c1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCCCCCCC(=O)c1ccc(O)c(C(=O)O)c1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2-hydroxy-5-(1-oxooctyl)benzoic Acid"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC(=O)c1ccc(O)c(C(=O)O)c1"
          ]
        }
      ],
      "attested_by": {
        "CCCCCCCC(=O)c1ccc(O)c(C(=O)O)c1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C15H20O4/c1-2-3-4-5-6-7-13(16)11-8-9-14(17)12(10-11)15(18)19/h8-10,17H,2-7H2,1H3,(H,18,19)"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2-hydroxy-5-(1-oxooctyl)benzoic Acid"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC(=O)c1ccc(O)c(C(=O)O)c1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C15H20O4/c1-2-3-4-5-6-7-13(16)11-8-9-14(17)12(10-11)15(18)19/h8-10,17H,2-7H2,1H3,(H,18,19)": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "2-hydroxy-5-(1-oxooctyl)benzoic Acid"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "2-hydroxy-5-(1-oxooctyl)benzoic Acid"
        ]
      },
      "attested_by": {
        "2-hydroxy-5-(1-oxooctyl)benzoic Acid": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        264.321
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC(=O)C1=CC(=C(C=C1)O)C(=O)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC(=O)c1ccc(O)c(C(=O)O)c1"
          ]
        }
      ],
      "attested_by": {
        "264.321": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "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",
      "@value": [
        264.136159
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC(=O)C1=CC(=C(C=C1)O)C(=O)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC(=O)c1ccc(O)c(C(=O)O)c1"
          ]
        }
      ],
      "attested_by": {
        "264.136159": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.458.858K",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:9838158;CAS:78418-01-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[78418-01-6]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.101.664",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:9838158;CAS:78418-01-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[78418-01-6]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.233.084",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:9838158;CAS:78418-01-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[78418-01-6]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=78418-01-6",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "78418-01-6"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID801025584",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:9838158;CAS:78418-01-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[78418-01-6]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/5F7PJF6AA4",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:9838158;CAS:78418-01-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[78418-01-6]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/9838158",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:9838158;CAS:78418-01-6"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[78418-01-6]"
      }
    },
    {
      "@id": "https://rxnav.nlm.nih.gov/id/rxnorm/1492035",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:9838158;CAS:78418-01-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[78418-01-6]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q209407",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:9838158;CAS:78418-01-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[78418-01-6]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "05fa7b68-dd91-4ccf-b682-8f46f8cd0f37",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "78418-01-6"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=78418-01-6"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=78418-01-6"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "417-790-1"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=417-790-1"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

2-hydroxy-5-(1-oxooctyl)benzoic Acid

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Something wrong here?

Keyboard