DISODIUM 1-AMINO-9,10-DIHYDRO-4-[[4-METHOXY-3-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AMINO]-9,10-DIOXOANTHRACENE-2-SULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID00997128

Structure

InChI Key WMBYWSRNLRAHJO-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(C=C(C(N)=C13)S(=O)(=O)[O-])NC4=CC=C(OC)C(=C4)S(=O)(=O)CCOS(=O)(=O)[O-]
InChI
InChI=1/C23H20N2O12S3.2Na/c1-36-16-7-6-12(10-17(16)38(28,29)9-8-37-40(33,34)35)25-15-11-18(39(30,31)32)21(24)20-19(15)22(26)13-4-2-3-5-14(13)23(20)27;;/h2-7,10-11,25H,8-9,24H2,1H3,(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H20N2O12S3
Molecular Weight 655.98
AlogP -5.04
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 239.19
Heavy Atoms 42.0

Cross References

Resources Reference
CAS NUMBER 75722-29-1
NORMAN SUSDAT
PubChem 11970634
CONTENTS