6-AMINO-5-[[4-[[4-[[[(3,4-DICHLOROPHENYL)AMINO]CARBONYL]AMINO]BENZOYL]AMINO]-2-SULPHOPHENYL]AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40917441

Structure

InChI Key BRTGKAYUBYKCAY-UHFFFAOYSA-N
Smiles O=C(NC1=CC=C(C=C1)C(=O)NC2=CC=C(N=NC3=C(N)C=CC4=CC(=CC(O)=C43)S(=O)(=O)O)C(=C2)S(=O)(=O)O)NC5=CC=C(Cl)C(Cl)=C5
InChI
InChI=1/C30H22Cl2N6O9S2/c31-21-8-6-18(12-22(21)32)36-30(41)35-17-4-1-15(2-5-17)29(40)34-19-7-10-24(26(13-19)49(45,46)47)37-38-28-23(33)9-3-16-11-20(48(42,43)44)14-25(39)27(16)28/h1-14,39H,33H2,(H,34,40)(H2,35,36,41)(H,42,43,44)(H,45,46,47)

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H22Cl2N6O9S2
Molecular Weight 744.03
AlogP 7.25
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 8.0
Polar Surface Area 253.43
Heavy Atoms 49.0

Cross References

Resources Reference
CAS NUMBER 93857-74-0
NORMAN SUSDAT
CONTENTS