DISODIUM 1-AMINO-4-[[3-[[3-CHLORO-1-OXO-3-(PHENYLSULPHONYL)PROPYL]AMINO]-2-METHYL-5-SULPHONATOPHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID101003385

Structure

InChI Key DQRFMIDINUOBPR-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(NC=4C=C(C=C(NC(=O)CC(Cl)S(=O)(=O)C=5C=CC=CC5)C4C)S(=O)(=O)[O-])=C13)S(=O)(=O)[O-]
InChI
InChI=1/C30H24ClN3O11S3.2Na/c1-15-20(11-17(47(40,41)42)12-21(15)34-25(35)14-24(31)46(38,39)16-7-3-2-4-8-16)33-22-13-23(48(43,44)45)28(32)27-26(22)29(36)18-9-5-6-10-19(18)30(27)37;;/h2-13,24,33H,14,32H2,1H3,(H,34,35)(H,40,41,42)(H,43,44,45);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H24ClN3O11S3
Molecular Weight 776.99
AlogP -2.93
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 253.32
Heavy Atoms 50.0

Cross References

Resources Reference
CAS NUMBER 83399-72-8
NORMAN SUSDAT
CONTENTS