Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2PC0JJ594N
EPA CompTox DTXSID7042017

Structure

InChI Key YDNLKBDXQCHOTH-UHFFFAOYSA-N
Smiles Clc1c2cccnc2c(OC(=O)C=C)c(Br)c1
InChI
InChI=1S/C12H7BrClNO2/c1-2-10(16)17-12-8(13)6-9(14)7-4-3-5-15-11(7)12/h2-6H,1H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H7Br1Cl1N1O2
Molecular Weight 310.93
AlogP 3.74
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 39.19
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 34462-96-9
NORMAN SUSDAT
FDA SRS 2PC0JJ594N
PubChem 114868
ChemSpider 19978541.0