Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2KGW54P4PP
EPA CompTox DTXSID40201534

Structure

InChI Key JNEZJAAADKQBBD-UHFFFAOYSA-N
Smiles Clc1ccccc1OB(Oc1ccccc1Cl)Oc1ccccc1Cl
InChI
InChI=1S/C18H12BCl3O3/c20-13-7-1-4-10-16(13)23-19(24-17-11-5-2-8-14(17)21)25-18-12-6-3-9-15(18)22/h1-12H

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H12B1Cl3O3
Molecular Weight 391.99
AlogP 6.17
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 27.69
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 5337-60-0
NORMAN SUSDAT
FDA SRS 2KGW54P4PP
PubChem 21427
ChemSpider 20138.0