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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3185530
CHEMBL3185530
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H10O3

Additional synonyms for CHEMBL3185530 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(OC(=O)c1ccccc1)c2ccccc2
Standard InChI InChI=1S/C14H10O3/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6 ...
Download InChI
Standard InChI Key CHIHQLCVLOXUJW-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3185530

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
226.2 226.063 2.68 2 43.37 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.74 2.74 2 17 0.58

Structural Alerts

There are 10 structural alerts for CHEMBL3185530. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CHIHQLCVLOXUJW-UHFFFAOYSA-N
PubChem SID: 144208027

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3185530



ACToR 93-97-0
ChEBI 38815
ChemicalBook CB1260942
eMolecules 479695
EPA CompTox Dashboard DTXSID1029122
FDA SRS 9K7X34FOV2
IBM Patent System 675DCFBA3E8F18C3AB52618A5F9D0570
Mcule MCULE-4819931381
MolPort MolPort-001-779-704
Nikkaji J4.689B
NMRShiftDB 10025084
PubChem 7167
PubChem: Thomson Pharma 15188963
SureChEMBL SCHEMBL52413
ZINC ZINC000059331140

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