Molecule ID: 176479

IUPAC Name: [5-chloro-2-[(3,4-dichlorophenyl)carbamoylamino]phenyl] hydrogen sulfate

Description: The molecule is a phenylurea that is urea substituted by 4-chloro-2-sulfooxyphenyl and 3,4-dichlorophenyl groups at positions 1 and 3 respectively. A metabolite of triclocarban. It is a dichlorobenzene, a member of monochlorobenzenes and a member of phenylureas.

SMILES: O=S(=O)(O)Oc1cc(Cl)ccc1NC(O)=Nc1ccc(Cl)c(Cl)c1

SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][Branch1][C][O][=N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2]

InChI: InChI=1S/C13H9Cl3N2O5S/c14-7-1-4-11(12(5-7)23-24(20,21)22)18-13(19)17-8-2-3-9(15)10(16)6-8/h1-6H,(H2,17,18,19)(H,20,21,22)

Molecular Properties:
- Polar Surface Area: 113.0 Ų
- LogP: 3.4