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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1562
CHEMBL1562
Compound Name HOMOVANILLIC ACID
ChEMBL Synonyms Homovanillic Acid
Max Phase 0
Trade Names
Molecular Formula C9H10O4

Additional synonyms for CHEMBL1562 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(CC(=O)O)ccc1O
Standard InChI InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5 ...
Download InChI
Standard InChI Key QRMZSPFSDQBLIX-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL1562

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
182.2 182.0579 1.24 3 66.75 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.39 - .65 -2.33 1 13 0.74

Structural Alerts

There are no structural alerts for CHEMBL1562

Compound Cross References

ChemSpider ChemSpider:QRMZSPFSDQBLIX-UHFFFAOYSA-N
PubChem SID: 11111257 SID: 26732591 SID: 50106435 SID: 85231070 SID: 90341697
Wikipedia Homovanillic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1562



ACToR 306-08-1
Brenda 196478 91496 60399 48614 104994 12554
ChEBI 545959
eMolecules 518529
EPA CompTox Dashboard DTXSID5059791
FDA SRS X77S6GMS36
Human Metabolome Database HMDB0000118
IBM Patent System AA31E5F4FC5211CBBD985C196E0A6383
KEGG Ligand C05582
Mcule MCULE-8190136486
Metabolights MTBLC545959
MolPort MolPort-000-156-338
Nikkaji J61.262F
NMRShiftDB 20200933
PDBe YTX
PubChem 1738
PubChem: Thomson Pharma 15462669
SureChEMBL SCHEMBL8792
ZINC ZINC000000388262

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/QRMZSPFSDQBLIX-UHFFFAOYSA-N spacer
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