3,4-dihydroxybenzoic Acid
fo-de3b73b560c810de
Identity
- Type
- Neutral molecule
- CAS
- 99-50-3
- EC
- 202-760-0
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 56 across every transformer
Structure
Alternative labels
7- 1,2-Dihydroxybenzene-4-carboxylic acid
- 4,5-Dihydroxybenzoic acid
- 4-Carboxy-1,2-dihydroxybenzene
- Benzoic acid, 3,4-dihydroxy-
- Protocatechoic acid
- Protocatechuic acid
- Protocatehuic acid
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | YQUVCSBJEUQKSH-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) |
| IUPAC name chemrof:IUPAC_name | 3,4-dihydroxybenzoic Acid |
| Molecular formula chemrof:molecular_formula | C7H6O4 |
| Molecular mass chemrof:molecular_mass | 154.121 |
| Monoisotopic mass chemrof:monoisotopic_mass | 154.026609, 154.02661 |
| SMILES string chemrof:smiles_string | O=C(O)c1ccc(O)c(O)c1 |
Known URLs
33Where 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=99-50-3 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36062 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.002.509 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID4021212 | enrich_references.pubchem_identifier_url |
| drugbank.ca | https://www.drugbank.ca/drugs/DB03946 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=16631 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL37537 | enrich_references.pubchem_identifier_url |
| femaflavor.org | https://www.femaflavor.org/flavor-library/34-dihydroxybenzoic-acid | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/36R5QJ8L4B | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0001856 | enrich_references.chebi_xrefs |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J11.618A | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C00230 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C00230 | enrich_references.pubchem_identifier_url |
| knapsack | knapsack:C00002668 | enrich_references.chebi_xrefs |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=37892 | enrich_references.pubchem_identifier_url |
| MetaCyc | https://metacyc.org/compound?orgid=META&id=3-4-DIHYDROXYBENZOATE | enrich_references.chebi_xrefs |
| pdb-ccd | pdb-ccd:DHB | enrich_references.chebi_xrefs |
| pharos.nih.gov | https://pharos.nih.gov/ligands/WGB329FV2GX1 | enrich_references.pubchem_identifier_url |
| platform.opentargets.org | https://platform.opentargets.org/drug/CHEMBL37537 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/72 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=002961 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=082396 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=600582 | enrich_references.pubchem_identifier_url |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/17709440 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/19160570 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/20840540 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/20973550 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/21569764 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/21619045 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/22770225 | enrich_references.chebi_xrefs |
| reaxys | reaxys:1448841 | enrich_references.chebi_xrefs |
| Wikidata | https://www.wikidata.org/wiki/Q418599 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Protocatechuic_acid | enrich_references.chebi_xrefs |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| cab849d1-3c7d-4528-a532-d9e05867c060 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 0 |
| 0e4cb33a-3a81-47a8-a224-a9da4b7964d4 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 0 |
| 683211b0-3e52-459e-b4aa-b09ed9bc8598 | Environmental → Air → Indoor | EF 3.1 | kg | 0 |
| 291c0b4d-d506-45dd-8972-d0f1c35c8dd6 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 501ffabc-3ec2-41ea-b047-b70d18e5246e | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 0 |
| 018547f1-fa37-4f89-b9fe-1fbadac547d2 | Environmental → Air → Unknown | EF 3.1 | kg | 0 |
| b3d4beae-602a-49e0-908f-94ffc677593d | Environmental → Ground → Agricultural | EF 3.1 | kg | 0 |
| 18878997-38bc-474a-9033-752ebbefe65c | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 0 |
| 96791cf3-2dc9-4f3c-b9af-a574e3ce0372 | Environmental → Ground → Unknown | EF 3.1 | kg | 0 |
| 7b20cdf1-8924-47c0-8bc0-e604b74028f6 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 007a2e82-f706-45db-b920-7b526c830872 | Environmental → Water → Ocean | EF 3.1 | kg | 0 |
| 4a42b05c-c500-4187-920b-aa39c24d9070 | Environmental → Water → Surface water | EF 3.1 | kg | 0 |
| 1b02194d-f22d-47cf-a115-f38e2511d2a1 | Environmental → Water → Unknown | EF 3.1 | kg | 0 |
History
Everything that changed this substance (56 changes)
Full record
Flow object JSON
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Something wrong here?
- This substance is published under the wrong name
- This is not that chemical
- This record is two substances, or it is a second copy of one
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