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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1213529
CHEMBL1213529
Compound Name ACRYLIC ACID
ChEMBL Synonyms Acrylic Acid
Max Phase 0
Trade Names
Molecular Formula C3H4O2

Additional synonyms for CHEMBL1213529 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)C=C
Standard InChI InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)
Standard InChI Key NIXOWILDQLNWCW-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL1213529

Metabolites for CHEMBL1213529

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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
72.1 72.0211 0.49 1 37.29 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.21 2.11 1.3 0 5 0.46

Structural Alerts

There are 7 structural alerts for CHEMBL1213529. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NIXOWILDQLNWCW-UHFFFAOYSA-N
PubChem SID: 144205925 SID: 29218004
Wikipedia Acrylic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1213529



ACToR 9003-01-4 96145-98-1 29862-29-1 9007-20-9 79-10-7 101360-15-0 55927-87-2
ChEBI 18308
DrugBank DB05384 DB02579
eMolecules 474896
EPA CompTox Dashboard DTXSID0039229
FDA SRS J94PBK7X8S
Human Metabolome Database HMDB31647
IBM Patent System 960E7D0E9FEDC524308AB541B4200B74 A15AE9A308F56BFB1C6D99E456377F4F 65F20B90B33765881815C7186921E665 A8D5873FA7344EF2E605D8517EC76E19
KEGG Ligand C19501 C00511
Mcule MCULE-9352227082
MolPort MolPort-000-871-611
Nikkaji J1.493A
NMRShiftDB 10016779
PDBe AKR
PubChem 6581 19966351
PubChem: Thomson Pharma 14747319
Recon acryl
SureChEMBL SCHEMBL4482

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