Caffeic Acid

(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-
3,4-Dihydroxy-trans-cinnamate
3,4-Dihydroxybenzeneacrylic acid
3,4-Dihydroxycinammic acid
3,4-Dihydroxycinnamic acid
3-(3,4-Dihydroxyphenyl)-2-propenoic acid
3-(3,4-Dihydroxyphenyl)propenoic acid
4-(2-Carboxyethenyl)-1,2-dihydroxybenzene
4-(2′-Carboxyvinyl)-1,2-dihydroxybenzene
Caffeate
Cinnamic acid, 3,4-dihydroxy-
cis-Caffeic acid
DHCA
trans-Caffeate

Property	Value
InChI2D key string chemrof:inchi2d_key_string	QAIPRVGONGVQAS-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)
IUPAC name chemrof:IUPAC_name	3,4-Dihydroxycinnamic acid
Molecular formula chemrof:molecular_formula	C9H8O4
Molecular mass chemrof:molecular_mass	180.159
Monoisotopic mass chemrof:monoisotopic_mass	180.042259
SMILES string chemrof:smiles_string	O=C(O)C=Cc1ccc(O)c(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=331-39-5	enrich_references.pubchem_identifier_url
CAS Common Chemistry	https://commonchemistry.cas.org/detail?cas_rn=71693-97-5	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID5020231	enrich_references.pubchem_identifier_url
ebi.ac.uk	https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3181904	enrich_references.pubchem_identifier_url
metabolomicsworkbench.org	https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=130588	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/2518	enrich_references.pubchem_compound
Wikidata	https://www.wikidata.org/wiki/Q56231106	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
04202036-6556-11dd-ad8b-0800200c9a66	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
fe0acd60-3ddc-11dd-ae48-0050c2490048	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
dc15f42e-b820-4f29-b4d8-49d5c63bbd86	Environmental → Air → Indoor	EF 3.1	kg	2
fe0acd60-3ddc-11dd-ae47-0050c2490048	Environmental → Air → Long-term	EF 3.1	kg	0
fe0acd60-3ddc-11dd-ae49-0050c2490048	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
fe0acd60-3ddc-11dd-ae46-0050c2490048	Environmental → Air → Unknown	EF 3.1	kg	2
fe0acd60-3ddc-11dd-ae44-0050c2490048	Environmental → Ground → Agricultural	EF 3.1	kg	2
08a91e70-3ddc-11dd-9b61-0050c2490048	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
fe0acd60-3ddc-11dd-ae45-0050c2490048	Environmental → Ground → Unknown	EF 3.1	kg	2
08a91e70-3ddc-11dd-9b5f-0050c2490048	Environmental → Water → Long-term	EF 3.1	kg	0
fe0acd60-3ddc-11dd-ae6e-0050c2490048	Environmental → Water → Ocean	EF 3.1	kg	2
08a91e70-3ddc-11dd-9b5e-0050c2490048	Environmental → Water → Surface water	EF 3.1	kg	2
dc94972f3f9de0027fedde926a310695030010ac	Environmental → Water → Unconfined aquifer	stepwise algorithm addition	kg	0
08a91e70-3ddc-11dd-9b60-0050c2490048	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (57 changes)

Open the changes page

Flow object JSON

{
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      "@value": "Caffeic Acid",
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      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "331-39-5"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=331-39-5"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=331-39-5"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "206-361-2"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=206-361-2"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "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

Caffeic Acid

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

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