DISODIUM 9,9-BIS(2-CARBAMOYLETHYL)FLUORENE-2,7-DISULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID40176278

Structure

InChI Key MPORKCDRPUTZSO-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C(N)CCC1(C2=CC(=CC=C2C=3C=CC(=CC31)S(=O)(=O)[O-])S(=O)(=O)[O-])CCC(=O)N
InChI
InChI=1/C19H20N2O8S2.2Na/c20-17(22)5-7-19(8-6-18(21)23)15-9-11(30(24,25)26)1-3-13(15)14-4-2-12(10-16(14)19)31(27,28)29;;/h1-4,9-10H,5-8H2,(H2,20,22)(H2,21,23)(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H20N2O8S2
Molecular Weight 512.03
AlogP -5.31
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 202.56
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 21876-21-1
NORMAN SUSDAT
PubChem 3015116
CONTENTS