Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6074887

Structure

InChI Key VXWBQOJISHAKKM-UHFFFAOYSA-N
Smiles OB(O)c1ccc(C=O)cc1
InChI
InChI=1S/C7H7BO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5,10-11H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7B1O3
Molecular Weight 150.05
AlogP -0.82
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 57.53
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 87199-17-5
NORMAN SUSDAT
PubChem 591073
ChemSpider 513834.0