1-AMINO-4-[[4-[[4-CHLORO-6-[[3(OR4)-SULPHOPHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-3-SULPHOPHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50924141

Structure

InChI Key VXFCBAKKUOMQFH-UHFFFAOYSA-N
Smiles O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(NC4=CC=C(NC=5N=CN=CN5)C(=C4)S(=O)(=O)O)=C13)S(=O)(=O)O
InChI
InChI=1/C23H16N6O8S2/c24-20-17(39(35,36)37)8-15(18-19(20)22(31)13-4-2-1-3-12(13)21(18)30)28-11-5-6-14(16(7-11)38(32,33)34)29-23-26-9-25-10-27-23/h1-10,28H,24H2,(H,32,33,34)(H,35,36,37)(H,25,26,27,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H16N6O8S2
Molecular Weight 568.05
AlogP 2.21
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 6.0
Polar Surface Area 231.63
Heavy Atoms 39.0

Cross References

Resources Reference
CAS NUMBER 12236-82-7
NORMAN SUSDAT
CONTENTS