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Showing metabocard for Dinofenate (HMDB0251423)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:46:56 UTC
Update Date2021-09-26 23:03:25 UTC
HMDB IDHMDB0251423
Secondary Accession NumbersNone
Metabolite Identification
Common NameDinofenate
DescriptionDinofenate, also known as dinofenic acid, belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. Based on a literature review very few articles have been published on Dinofenate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dinofenate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dinofenate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0251423 (Dinofenate)


  Mrv1652309112110472D          

 32 33  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.1073   -4.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  9 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  7 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  CHG  8  21   1  23  -1  24   1  26  -1  27   1  29  -1  30   1  32  -1
M  END
Download

3D MOL for HMDB0251423 (Dinofenate)

HMDB0251423
     RDKit          3D
Dinofenate
 46 47  0  0  0  0  0  0  0  0999 V2000
   -4.5636    1.3558   -1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4401    2.0710   -0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867    1.2248   -0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471    2.0770    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198   -0.0460    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4926   -0.2452    0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6944   -1.4135    1.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8255   -1.5866    2.5027 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.6699   -0.6970    2.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9949   -2.7568    3.1794 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.7880   -2.4409    1.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7031   -2.2528    0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7820   -3.3240    0.5495 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.1867   -3.4864   -0.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336   -4.1907    1.6113 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.5033   -1.0743   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3997   -0.9852   -0.8444 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140   -0.5512   -0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157   -0.2401    0.8465 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420   -0.4313   -1.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1806    0.0067   -0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4627    1.3447   -0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6847    1.8872   -0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6505    1.0730    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9194    1.6383    0.3866 N   0  0  0  0  0  4  0  0  0  0  0  0
    7.1395    2.8515    0.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9053    0.8562    0.9249 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.3804   -0.2594    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1462   -0.8094   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9535   -2.1895   -0.0010 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.9374   -2.9394   -0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163   -2.7291    0.2028 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.5845    1.6595   -2.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5269    1.6954   -0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4315    0.2586   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7390    2.4290    0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1869    2.9620   -1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079    1.0656   -1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1881    2.1271   -0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593    3.0986    0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0249    1.6815    1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2071    0.5652    1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9259   -3.3794    2.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7426    2.0443   -1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8658    2.9587   -0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1566   -0.9036    0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 16  5  1  0
 29 21  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  4 41  1  0
  6 42  1  0
 11 43  1  0
 22 44  1  0
 23 45  1  0
 28 46  1  0
M  CHG  8   8   1  10  -1  13   1  15  -1  25   1  27  -1  30   1  32  -1
M  END
Download

3D SDF for HMDB0251423 (Dinofenate)


  Mrv1652309112110472D          

 32 33  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.1073   -4.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  9 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  7 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  CHG  8  21   1  23  -1  24   1  26  -1  27   1  29  -1  30   1  32  -1
M  END
> <DATABASE_ID>
HMDB0251423

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C1=CC(=CC(=C1OC(=O)OC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H14N4O11/c1-3-9(2)12-6-11(19(25)26)8-14(21(29)30)16(12)32-17(22)31-15-5-4-10(18(23)24)7-13(15)20(27)28/h4-9H,3H2,1-2H3

> <INCHI_KEY>
HEJVROKEIMJTIN-UHFFFAOYSA-N

> <FORMULA>
C17H14N4O11

> <MOLECULAR_WEIGHT>
450.316

> <EXACT_MASS>
450.065907287

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.52227209889077

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(butan-2-yl)-4,6-dinitrophenyl 2,4-dinitrophenyl carbonate

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
5.307270948

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.442246361013538

> <JCHEM_PKA_STRONGEST_BASIC>
-6.047794772562645

> <JCHEM_POLAR_SURFACE_AREA>
208.09

> <JCHEM_REFRACTIVITY>
102.66539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dinitro-6-(sec-butyl)phenyl 2,4-dinitrophenyl carbonate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0251423 (Dinofenate)

HMDB0251423
     RDKit          3D
Dinofenate
 46 47  0  0  0  0  0  0  0  0999 V2000
   -4.5636    1.3558   -1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4401    2.0710   -0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867    1.2248   -0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471    2.0770    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198   -0.0460    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4926   -0.2452    0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6944   -1.4135    1.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8255   -1.5866    2.5027 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.6699   -0.6970    2.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9949   -2.7568    3.1794 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.7880   -2.4409    1.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7031   -2.2528    0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7820   -3.3240    0.5495 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.1867   -3.4864   -0.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336   -4.1907    1.6113 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.5033   -1.0743   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3997   -0.9852   -0.8444 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140   -0.5512   -0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157   -0.2401    0.8465 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420   -0.4313   -1.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1806    0.0067   -0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4627    1.3447   -0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6847    1.8872   -0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6505    1.0730    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9194    1.6383    0.3866 N   0  0  0  0  0  4  0  0  0  0  0  0
    7.1395    2.8515    0.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9053    0.8562    0.9249 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.3804   -0.2594    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1462   -0.8094   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9535   -2.1895   -0.0010 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.9374   -2.9394   -0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163   -2.7291    0.2028 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.5845    1.6595   -2.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5269    1.6954   -0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4315    0.2586   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7390    2.4290    0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1869    2.9620   -1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079    1.0656   -1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1881    2.1271   -0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593    3.0986    0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0249    1.6815    1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2071    0.5652    1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9259   -3.3794    2.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7426    2.0443   -1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8658    2.9587   -0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1566   -0.9036    0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 16  5  1  0
 29 21  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  4 41  1  0
  6 42  1  0
 11 43  1  0
 22 44  1  0
 23 45  1  0
 28 46  1  0
M  CHG  8   8   1  10  -1  13   1  15  -1  25   1  27  -1  30   1  32  -1
M  END
Download

PDB for HMDB0251423 (Dinofenate)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      16.004  -7.700   0.000  0.00  0.00           N+1
HETATM   22  O   UNK     0      16.004  -9.240   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      17.338  -6.930   0.000  0.00  0.00           O-1
HETATM   24  N   UNK     0      13.337  -3.080   0.000  0.00  0.00           N+1
HETATM   25  O   UNK     0      14.670  -2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O-1
HETATM   27  N   UNK     0       8.002  -7.700   0.000  0.00  0.00           N+1
HETATM   28  O   UNK     0       9.534  -7.861   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O-1
HETATM   30  N   UNK     0       2.667  -7.700   0.000  0.00  0.00           N+1
HETATM   31  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   30                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   27                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   16   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27    9   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30    7   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END
Download

3D PDB for HMDB0251423 (Dinofenate)

COMPND    HMDB0251423
HETATM    1  C1  UNL     1      -4.564   1.356  -1.405  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.440   2.071  -0.684  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.187   1.225  -0.629  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.147   2.077   0.116  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.420  -0.046   0.104  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.493  -0.245   0.940  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.694  -1.413   1.643  1.00  0.00           C  
HETATM    8  N1  UNL     1      -4.825  -1.587   2.503  1.00  0.00           N1+
HETATM    9  O1  UNL     1      -5.670  -0.697   2.655  1.00  0.00           O  
HETATM   10  O2  UNL     1      -4.995  -2.757   3.179  1.00  0.00           O1-
HETATM   11  C8  UNL     1      -2.788  -2.441   1.513  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.703  -2.253   0.673  1.00  0.00           C  
HETATM   13  N2  UNL     1      -0.782  -3.324   0.550  1.00  0.00           N1+
HETATM   14  O3  UNL     1      -0.187  -3.486  -0.539  1.00  0.00           O  
HETATM   15  O4  UNL     1      -0.534  -4.191   1.611  1.00  0.00           O1-
HETATM   16  C10 UNL     1      -1.503  -1.074  -0.034  1.00  0.00           C  
HETATM   17  O5  UNL     1      -0.400  -0.985  -0.844  1.00  0.00           O  
HETATM   18  C11 UNL     1       0.814  -0.551  -0.364  1.00  0.00           C  
HETATM   19  O6  UNL     1       0.916  -0.240   0.846  1.00  0.00           O  
HETATM   20  O7  UNL     1       1.942  -0.431  -1.151  1.00  0.00           O  
HETATM   21  C12 UNL     1       3.181   0.007  -0.752  1.00  0.00           C  
HETATM   22  C13 UNL     1       3.463   1.345  -0.909  1.00  0.00           C  
HETATM   23  C14 UNL     1       4.685   1.887  -0.538  1.00  0.00           C  
HETATM   24  C15 UNL     1       5.650   1.073   0.005  1.00  0.00           C  
HETATM   25  N3  UNL     1       6.919   1.638   0.387  1.00  0.00           N1+
HETATM   26  O8  UNL     1       7.139   2.852   0.228  1.00  0.00           O  
HETATM   27  O9  UNL     1       7.905   0.856   0.925  1.00  0.00           O1-
HETATM   28  C16 UNL     1       5.380  -0.259   0.166  1.00  0.00           C  
HETATM   29  C17 UNL     1       4.146  -0.809  -0.208  1.00  0.00           C  
HETATM   30  N4  UNL     1       3.954  -2.189  -0.001  1.00  0.00           N1+
HETATM   31  O10 UNL     1       4.937  -2.939  -0.003  1.00  0.00           O  
HETATM   32  O11 UNL     1       2.716  -2.729   0.203  1.00  0.00           O1-
HETATM   33  H1  UNL     1      -4.585   1.659  -2.490  1.00  0.00           H  
HETATM   34  H2  UNL     1      -5.527   1.695  -0.982  1.00  0.00           H  
HETATM   35  H3  UNL     1      -4.431   0.259  -1.433  1.00  0.00           H  
HETATM   36  H4  UNL     1      -3.739   2.429   0.327  1.00  0.00           H  
HETATM   37  H5  UNL     1      -3.187   2.962  -1.286  1.00  0.00           H  
HETATM   38  H6  UNL     1      -1.808   1.066  -1.633  1.00  0.00           H  
HETATM   39  H7  UNL     1      -0.188   2.127  -0.425  1.00  0.00           H  
HETATM   40  H8  UNL     1      -1.559   3.099   0.192  1.00  0.00           H  
HETATM   41  H9  UNL     1      -1.025   1.681   1.162  1.00  0.00           H  
HETATM   42  H10 UNL     1      -4.207   0.565   1.044  1.00  0.00           H  
HETATM   43  H11 UNL     1      -2.926  -3.379   2.065  1.00  0.00           H  
HETATM   44  H12 UNL     1       2.743   2.044  -1.331  1.00  0.00           H  
HETATM   45  H13 UNL     1       4.866   2.959  -0.683  1.00  0.00           H  
HETATM   46  H14 UNL     1       6.157  -0.904   0.602  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36   37
CONECT    3    4    5   38
CONECT    4   39   40   41
CONECT    5    6    6   16
CONECT    6    7   42
CONECT    7    8   11   11
CONECT    8    9    9   10
CONECT   11   12   43
CONECT   12   13   16   16
CONECT   13   14   14   15
CONECT   16   17
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   22   29
CONECT   22   23   44
CONECT   23   24   24   45
CONECT   24   25   28
CONECT   25   26   26   27
CONECT   28   29   29   46
CONECT   29   30
CONECT   30   31   31   32
END
Download

SMILES for HMDB0251423 (Dinofenate)

CCC(C)C1=CC(=CC(=C1OC(=O)OC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
Download

INCHI for HMDB0251423 (Dinofenate)

InChI=1S/C17H14N4O11/c1-3-9(2)12-6-11(19(25)26)8-14(21(29)30)16(12)32-17(22)31-15-5-4-10(18(23)24)7-13(15)20(27)28/h4-9H,3H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Dinofenic acidGenerator
Chemical FormulaC17H14N4O11
Average Molecular Weight450.316
Monoisotopic Molecular Weight450.065907287
IUPAC Name2-(butan-2-yl)-4,6-dinitrophenyl 2,4-dinitrophenyl carbonate
Traditional Name2,4-dinitro-6-(sec-butyl)phenyl 2,4-dinitrophenyl carbonate
CAS Registry NumberNot Available
SMILES
CCC(C)C1=CC(=CC(=C1OC(=O)OC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
InChI Identifier
InChI=1S/C17H14N4O11/c1-3-9(2)12-6-11(19(25)26)8-14(21(29)30)16(12)32-17(22)31-15-5-4-10(18(23)24)7-13(15)20(27)28/h4-9H,3H2,1-2H3
InChI KeyHEJVROKEIMJTIN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNitrobenzenes
Direct ParentNitrobenzenes
Alternative Parents
Substituents
  • Nitrobenzene
  • Phenylpropane
  • Phenoxy compound
  • Nitroaromatic compound
  • Carbonic acid diester
  • C-nitro compound
  • Carbonic acid derivative
  • Organic nitro compound
  • Organic oxoazanium
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.08ALOGPS
logP5.31ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)18.44ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area208.09 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity102.67 m³·mol⁻¹ChemAxon
Polarizability39.52 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+171.31330932474
DeepCCS[M-H]-168.01530932474
DeepCCS[M-2H]-202.26530932474
DeepCCS[M+Na]+178.54930932474
AllCCS[M+H]+196.732859911
AllCCS[M+H-H2O]+194.332859911
AllCCS[M+NH4]+198.932859911
AllCCS[M+Na]+199.632859911
AllCCS[M-H]-185.032859911
AllCCS[M+Na-2H]-184.032859911
AllCCS[M+HCOO]-183.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DinofenateCCC(C)C1=CC(=CC(=C1OC(=O)OC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O4677.6Standard polar33892256
DinofenateCCC(C)C1=CC(=CC(=C1OC(=O)OC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O3182.6Standard non polar33892256
DinofenateCCC(C)C1=CC(=CC(=C1OC(=O)OC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O3242.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dinofenate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ue9-1127900000-9c048c52d21ec89c4cde2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dinofenate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID39830
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound43707
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]