DISODIUM 1-AMINO-4-[[4-[(2-BROMO-1-OXOALLYL)AMINO]-2-SULPHONATOPHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID20889995

Structure

InChI Key BCENAVMKNRCXMQ-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C(NC1=CC=C(NC=2C=C(C(N)=C3C(=O)C=4C=CC=CC4C(=O)C23)S(=O)(=O)[O-])C(=C1)S(=O)(=O)[O-])C(Br)=C
InChI
InChI=1/C23H16BrN3O9S2.2Na/c1-10(24)23(30)26-11-6-7-14(16(8-11)37(31,32)33)27-15-9-17(38(34,35)36)20(25)19-18(15)21(28)12-4-2-3-5-13(12)22(19)29;;/h2-9,27H,1,25H2,(H,26,30)(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H16BrN3O9S2
Molecular Weight 664.92
AlogP -3.75
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 219.18
Heavy Atoms 40.0

Cross References

Resources Reference
CAS NUMBER 70209-99-3
NORMAN SUSDAT
PubChem 166109
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