General Information of the Compound
Compound ID
CP0065741
Compound Name
3,5-DINITROCATECHOL
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Synonyms
1,2-Benzenediol, 3,5-dinitro-
3,5-DINITRO-BENZENE-1,2-DIOL
3,5-DINITROCATECHOL (OR-486)
3,5-Dinitro-1,2-benzenediol
3,5-Dinitrocatechol
3,5-Dinitrocatechol, solid
3,5-Dinitropyrocatechol
3,5-dinitrobenzene-1,2-diol
3,5-dinitrocatechol
7659-29-2
AC1MZC4M
BRN 2217246
CHEMBL168276
DNC
Entacapone EP Impurity E
Lopac-D-131
Lopac0_000477
OR 486
OR-486
OR486
Pyrocatechol, 3,5-dinitro-
Ro 01-2812
Ro 12812
SR-01000075610
Spectrum2_001109
Spectrum4_000747
Spectrum5_001163
Spectrum_000187
Tocris-0483
UNII-VK0VA22GY2
VK0VA22GY2
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Structure
Formula
C6H4N2O6
Molecular Weight
200.106
Canonical SMILES
Oc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O
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InChI
InChI=1S/C6H4N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H
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InChIKey
VDCDWNDTNSWDFJ-UHFFFAOYSA-N
Physicochemical Property
logP
0.9142
Rotatable Bonds
2
Heavy Atom Count
14
Polar Areas
126.74
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
14

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 3870203
SID: 15092170
ChEMBL ID
CHEMBL168276
DrugBank ID
DB02105
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT03308, G-protein coupled receptor 35
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000007 HT-29
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 22000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 3,5-Dinitrocatechol )
Drug Name 3,5-Dinitrocatechol
Target(s)
Catechol-O-methyl-transferase (COMT)
 Target Info 
Inhibitor