Structure Database (LMSD)

Common Name
DNDS
Systematic Name
Synonyms
  • 4,4'-dinitrostilbene-2,2'-disulfonic acid
LM ID
LMPK13090017
Formula
C14H10N2O10S2
Exact Mass
Calculate m/z
429.977692
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Aromatic polyketides [PK13]
Diphenyl ethers, biphenyls, dibenzyls and stilbenes [PK1309]

String Representations

InChiKey (Click to copy)
UETHPMGVZHBAFB-OWOJBTEDSA-N
InChi (Click to copy)
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+
SMILES (Click to copy)
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

Other Databases

KEGG ID
C13706
CHEBI ID
36662
PubChem CID
5282251

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 2
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 327.40
Topological Polar Surface Area 195.02
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 12
logP 4.67
Molar Refractivity 94.56

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Updated at
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