Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK13090017
Common NameDNDS
Systematic Name-
Synonyms4,4'-dinitrostilbene-2,2'-disulfonic acid
Exact Mass
429.9777 (neutral)    Calculate m/z:
FormulaC14H10N2O10S2
CategoryPolyketides [PK]
Main ClassAromatic polyketides [PK13]
Sub ClassDiphenyl ethers, biphenyls, dibenzyls and stilbenes [PK1309]
PubChem CID5282251
KEGG IDC13706
CHEBI ID36662
InChIKeyUETHPMGVZHBAFB-OWOJBTEDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C14H10N2O10S2/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26/h1-8H,(H,21,22,23)(H,24,25,26)/b2-1+
Click to highlight InChI
SMILES
C1([N+]([O-])=O)=CC=C(/C=C/C2=C(S(O)(=O)=O)C=C([N+](=O)[O-])C=C2)C(S(O)(=O)=O)=C1
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings2Aromatic Rings2Rotatable Bonds6
 van der Waals
Molecular Volume
327.40Topological Polar
Surface Area
195.02Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
12
 logP4.67Molar
Refractivity
94.56