Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80978137

Structure

InChI Key WSPXLMNFAZLDLW-UHFFFAOYSA-N
Smiles ClC=1C=CC=CC1C(Br)C=2C=C(Br)SC2N3C(=NN=C3CCl)C
InChI
InChI=1/C15H11Br2Cl2N3S/c1-8-20-21-13(7-18)22(8)15-10(6-12(16)23-15)14(17)9-4-2-3-5-11(9)19/h2-6,14H,7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H11Br2Cl2N3S
Molecular Weight 492.84
AlogP 6.28
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 30.71
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 62551-57-9
NORMAN SUSDAT
PubChem 6454422