5-AMINO-8-((4-((4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO)-3-SULPHOPHENYL)AMINO)-9,10-DIHYDRO-9,10-DIOXOANTHRACENEDISULPHONIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80240407

Structure

InChI Key YRNUPSNVSKOQIZ-UHFFFAOYSA-N
Smiles NC1=C2C(=O)C3=C(C(=O)C2=C(NC2=CC(=C(NC4=NC(Cl)=NC(Cl)=N4)C=C2)S(O)(=O)=O)C=C1)C(=C(C=C3)S(O)(=O)=O)S(O)(=O)=O
InChI
InChI=1S/C23H14Cl2N6O11S3/c24-21-29-22(25)31-23(30-21)28-11-4-1-8(7-14(11)44(37,38)39)27-12-5-3-10(26)16-17(12)19(33)15-9(18(16)32)2-6-13(43(34,35)36)20(15)45(40,41)42/h1-7,27H,26H2,(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,28,29,30,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H14Cl2N6O11S3
Molecular Weight 715.93
AlogP 2.19
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 289.23
Heavy Atoms 45.0

Cross References

Resources Reference
CAS NUMBER 94087-01-1
NORMAN SUSDAT
PubChem 11971257
ChemSpider 10144638.0
CONTENTS