Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90590581

Structure

InChI Key JDBJDWJKDMQNBT-UHFFFAOYSA-N
Smiles Oc1nc2ccccc2c(Br)c1Cl
InChI
InChI=1S/C9H5BrClNO/c10-7-5-3-1-2-4-6(5)12-9(13)8(7)11/h1-4H,(H,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H5Br1Cl1N1O1
Molecular Weight 256.92
AlogP 3.36
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 33.12
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 857762-32-4
NORMAN SUSDAT
ChemSpider 16499775.0