2-[4,5-DIHYDRO-3-METHYL-4-[[4-[[4-[[2-METHYL-4-[(2,5,6-TRICHLOROPYRIMIDIN-4-YL)AMINO]PHENYL]AZO]BENZOYL]AMINO]-2-SULPHOPHENYL]AZO]-5-OXO-1H-PYRAZOL-1-YL]BENZENE-1,4-DISULPHONIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30887982

Structure

InChI Key XDPRLVPAYAGRLO-UHFFFAOYSA-N
Smiles O=C(NC1=CC=C(N=NC2C(=O)N(N=C2C)C3=CC(=CC=C3S(=O)(=O)O)S(=O)(=O)O)C(=C1)S(=O)(=O)O)C4=CC=C(N=NC5=CC=C(C=C5C)NC=6N=C(Cl)N=C(Cl)C6Cl)C=C4
InChI
InChI=1/C34H25Cl3N10O11S3/c1-16-13-20(38-31-28(35)30(36)40-34(37)41-31)7-10-23(16)43-42-19-5-3-18(4-6-19)32(48)39-21-8-11-24(27(14-21)61(56,57)58)44-45-29-17(2)46-47(33(29)49)25-15-22(59(50,51)52)9-12-26(25)60(53,54)55/h3-15,29H,1-2H3,(H,39,48)(H,38,40,41)(H,50,51,52)(H,53,54,55)(H,56,57,58)

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H25Cl3N10O11S3
Molecular Weight 949.99
AlogP 7.77
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 12.0
Polar Surface Area 312.13
Heavy Atoms 61.0

Cross References

Resources Reference
CAS NUMBER 71750-84-0
NORMAN SUSDAT
PubChem 172895
CONTENTS