Keyword(s): Human Metabolites
Molecule Category Free-form
UNII A53UZ3HDW4
EPA CompTox DTXSID9064552

Structure

InChI Key PIJNMVNHBRSTEJ-UHFFFAOYSA-N
Smiles Nc1cc(cc(N)c1Cl)S(=O)(=O)O
InChI
InChI=1S/C6H7ClN2O3S/c7-6-4(8)1-3(2-5(6)9)13(10,11)12/h1-2H,8-9H2,(H,10,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H7Cl1N2O3S1
Molecular Weight 221.99
AlogP 0.75
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 106.41
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 7057-68-3
NORMAN SUSDAT
FDA SRS A53UZ3HDW4
PubChem 81508
ChemSpider 73543.0