DISODIUM 3-[[4-[(4-AMINO-9,10-DIHYDRO-9,10-DIOXO-3-SULPHONATO-1-ANTHRYL)AMINO]PHENOXY]SULPHONYL]BENZOATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID6068270

Structure

InChI Key ZVQOYLSDWMLQIW-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C([O-])C1=CC=CC(=C1)S(=O)(=O)OC2=CC=C(C=C2)NC=3C=C(C(N)=C4C(=O)C=5C=CC=CC5C(=O)C34)S(=O)(=O)[O-]
InChI
InChI=1/C27H18N2O10S2.2Na/c28-24-21(40(34,35)36)13-20(22-23(24)26(31)19-7-2-1-6-18(19)25(22)30)29-15-8-10-16(11-9-15)39-41(37,38)17-5-3-4-14(12-17)27(32)33;;/h1-13,29H,28H2,(H,32,33)(H,34,35,36);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H18N2O10S2
Molecular Weight 638.0
AlogP -4.17
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 212.89
Heavy Atoms 43.0

Cross References

Resources Reference
CAS NUMBER 41011-48-7
NORMAN SUSDAT
PubChem 170452
CONTENTS