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Showing metabocard for (3-Chlorophenyl)hydrazonomalononitrile (HMDB0249720)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 06:32:59 UTC
Update Date2021-09-26 23:00:46 UTC
HMDB IDHMDB0249720
Secondary Accession NumbersNone
Metabolite Identification
Common Name(3-Chlorophenyl)hydrazonomalononitrile
DescriptionCarbonyl cyanide m-chlorophenyl hydrazone, also known as (3-chlorophenyl)hydrazonomalononitrile, belongs to the class of organic compounds known as phenylhydrazines. Phenylhydrazines are compounds containing a phenylhydrazide moiety, which consists of a hydrazide substituent attached to a phenyl group. Based on a literature review a significant number of articles have been published on Carbonyl cyanide m-chlorophenyl hydrazone. This compound has been identified in human blood as reported by (PMID: 31557052 ). (3-chlorophenyl)hydrazonomalononitrile is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (3-Chlorophenyl)hydrazonomalononitrile 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 HMDB0249720 ((3-Chlorophenyl)hydrazonomalononitrile)


  Mrv0541 02241204102D          

 14 14  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  3  0  0  0  0
  9 12  1  0  0  0  0
 12 13  3  0  0  0  0
  6 14  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0249720 ((3-Chlorophenyl)hydrazonomalononitrile)

HMDB0249720
     RDKit          3D
(3-Chlorophenyl)hydrazonomalononitrile
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.2365    0.0464    2.1610 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450    0.1166    1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215    0.1875   -0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328    0.9325   -1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4638    1.5063   -1.9370 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360   -0.3869   -0.9921 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671   -1.1368   -0.3646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337   -0.6057   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4158   -1.3372    0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6776   -0.8215    0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9825    0.4634    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9912    1.1907   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731    2.8413   -0.7095 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7336    0.6869   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0921   -2.1124   -0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578   -2.3594    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4009   -1.4354    1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9496    0.9213    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0209    1.3024   -0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  3  0
  3  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  8  1  0
  7 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 14 19  1  0
M  END
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3D SDF for HMDB0249720 ((3-Chlorophenyl)hydrazonomalononitrile)


  Mrv0541 02241204102D          

 14 14  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  3  0  0  0  0
  9 12  1  0  0  0  0
 12 13  3  0  0  0  0
  6 14  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249720

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC=CC(NN=C(C#N)C#N)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H5ClN4/c10-7-2-1-3-8(4-7)13-14-9(5-11)6-12/h1-4,13H

> <INCHI_KEY>
UGTJLJZQQFGTJD-UHFFFAOYSA-N

> <FORMULA>
C9H5ClN4

> <MOLECULAR_WEIGHT>
204.616

> <EXACT_MASS>
204.020273887

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.17412068790767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3-chlorophenyl)-1-cyanomethanecarbohydrazonoyl cyanide

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.1936084326666663

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.596133924757995

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9773083044539317

> <JCHEM_POLAR_SURFACE_AREA>
71.97

> <JCHEM_REFRACTIVITY>
54.28570000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
CCCP

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0249720 ((3-Chlorophenyl)hydrazonomalononitrile)

HMDB0249720
     RDKit          3D
(3-Chlorophenyl)hydrazonomalononitrile
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.2365    0.0464    2.1610 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450    0.1166    1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215    0.1875   -0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328    0.9325   -1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4638    1.5063   -1.9370 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360   -0.3869   -0.9921 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671   -1.1368   -0.3646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337   -0.6057   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4158   -1.3372    0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6776   -0.8215    0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9825    0.4634    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9912    1.1907   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731    2.8413   -0.7095 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7336    0.6869   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0921   -2.1124   -0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578   -2.3594    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4009   -1.4354    1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9496    0.9213    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0209    1.3024   -0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  3  0
  3  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  8  1  0
  7 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 14 19  1  0
M  END
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PDB for HMDB0249720 ((3-Chlorophenyl)hydrazonomalononitrile)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       0.000   4.620   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -2.667   7.700   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.667   7.700   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12                                                            
CONECT   14    6    2                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0249720 ((3-Chlorophenyl)hydrazonomalononitrile)

COMPND    HMDB0249720
HETATM    1  N1  UNL     1       3.236   0.046   2.161  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.045   0.117   1.017  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.822   0.187  -0.413  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.733   0.933  -1.260  1.00  0.00           C  
HETATM    5  N2  UNL     1       4.464   1.506  -1.937  1.00  0.00           N  
HETATM    6  N3  UNL     1       1.836  -0.387  -0.992  1.00  0.00           N  
HETATM    7  N4  UNL     1       0.867  -1.137  -0.365  1.00  0.00           N  
HETATM    8  C4  UNL     1      -0.434  -0.606  -0.102  1.00  0.00           C  
HETATM    9  C5  UNL     1      -1.416  -1.337   0.524  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.678  -0.822   0.779  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.983   0.463   0.403  1.00  0.00           C  
HETATM   12  C8  UNL     1      -1.991   1.191  -0.224  1.00  0.00           C  
HETATM   13 CL1  UNL     1      -2.373   2.841  -0.710  1.00  0.00          CL  
HETATM   14  C9  UNL     1      -0.734   0.687  -0.482  1.00  0.00           C  
HETATM   15  H1  UNL     1       1.092  -2.112  -0.077  1.00  0.00           H  
HETATM   16  H2  UNL     1      -1.158  -2.359   0.817  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.401  -1.435   1.267  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.950   0.921   0.575  1.00  0.00           H  
HETATM   19  H5  UNL     1       0.021   1.302  -0.982  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    6    6
CONECT    4    5    5    5
CONECT    6    7
CONECT    7    8   15
CONECT    8    9    9   14
CONECT    9   10   16
CONECT   10   11   11   17
CONECT   11   12   18
CONECT   12   13   14   14
CONECT   14   19
END
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SMILES for HMDB0249720 ((3-Chlorophenyl)hydrazonomalononitrile)

ClC1=CC=CC(NN=C(C#N)C#N)=C1
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INCHI for HMDB0249720 ((3-Chlorophenyl)hydrazonomalononitrile)

InChI=1S/C9H5ClN4/c10-7-2-1-3-8(4-7)13-14-9(5-11)6-12/h1-4,13H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(3-Chlorophenyl)hydrazonomalononitrileChEBI
[(3-Chlorophenyl)hydrazono]malononitrileChEBI
[(3-Chlorophenyl)hydrazono]propanedinitrileChEBI
Carbonylcyanide-3-chlorophenylhydrazoneChEBI
Carbonyl cyanide m chlorophenyl hydrazoneMeSH
Carbonyl cyanide meta chlorophenyl hydrazoneMeSH
Carbonyl cyanide meta-chlorophenyl hydrazoneMeSH
Chemical FormulaC9H5ClN4
Average Molecular Weight204.616
Monoisotopic Molecular Weight204.020273887
IUPAC NameN-(3-chlorophenyl)-1-cyanomethanecarbohydrazonoyl cyanide
Traditional NameCCCP
CAS Registry NumberNot Available
SMILES
ClC1=CC=CC(NN=C(C#N)C#N)=C1
InChI Identifier
InChI=1S/C9H5ClN4/c10-7-2-1-3-8(4-7)13-14-9(5-11)6-12/h1-4,13H
InChI KeyUGTJLJZQQFGTJD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylhydrazines. Phenylhydrazines are compounds containing a phenylhydrazide moiety, which consists of a hydrazide substituent attached to a phenyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylhydrazines
Direct ParentPhenylhydrazines
Alternative Parents
Substituents
  • Phenylhydrazine
  • Halobenzene
  • Chlorobenzene
  • Aryl halide
  • Aryl chloride
  • Nitrile
  • Carbonitrile
  • Hydrazone
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
logP3.3ALOGPS
logP3.19ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)10.6ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area71.97 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity54.29 m³·mol⁻¹ChemAxon
Polarizability19.17 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+139.95430932474
DeepCCS[M-H]-137.55830932474
DeepCCS[M-2H]-172.91730932474
DeepCCS[M+Na]+148.27230932474
AllCCS[M+H]+141.032859911
AllCCS[M+H-H2O]+137.132859911
AllCCS[M+NH4]+144.732859911
AllCCS[M+Na]+145.732859911
AllCCS[M-H]-139.132859911
AllCCS[M+Na-2H]-139.532859911
AllCCS[M+HCOO]-140.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(3-Chlorophenyl)hydrazonomalononitrileClC1=CC=CC(NN=C(C#N)C#N)=C12733.1Standard polar33892256
(3-Chlorophenyl)hydrazonomalononitrileClC1=CC=CC(NN=C(C#N)C#N)=C11745.1Standard non polar33892256
(3-Chlorophenyl)hydrazonomalononitrileClC1=CC=CC(NN=C(C#N)C#N)=C12049.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(3-Chlorophenyl)hydrazonomalononitrile,1TMS,isomer #1C[Si](C)(C)N(N=C(C#N)C#N)C1=CC=CC(Cl)=C11967.8Semi standard non polar33892256
(3-Chlorophenyl)hydrazonomalononitrile,1TMS,isomer #1C[Si](C)(C)N(N=C(C#N)C#N)C1=CC=CC(Cl)=C11796.0Standard non polar33892256
(3-Chlorophenyl)hydrazonomalononitrile,1TMS,isomer #1C[Si](C)(C)N(N=C(C#N)C#N)C1=CC=CC(Cl)=C13861.6Standard polar33892256
(3-Chlorophenyl)hydrazonomalononitrile,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(N=C(C#N)C#N)C1=CC=CC(Cl)=C12154.0Semi standard non polar33892256
(3-Chlorophenyl)hydrazonomalononitrile,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(N=C(C#N)C#N)C1=CC=CC(Cl)=C12044.0Standard non polar33892256
(3-Chlorophenyl)hydrazonomalononitrile,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(N=C(C#N)C#N)C1=CC=CC(Cl)=C13851.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (3-Chlorophenyl)hydrazonomalononitrile GC-MS (Non-derivatized) - 70eV, Positivesplash10-0gb9-3930000000-5f979150543fd51a00e62021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (3-Chlorophenyl)hydrazonomalononitrile GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - (3-Chlorophenyl)hydrazonomalononitrile 60V, Negative-QTOFsplash10-0udi-2900000000-6e533ba339190c9b3f532021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (3-Chlorophenyl)hydrazonomalononitrile 45V, Negative-QTOFsplash10-0udi-1900000000-72bc6c8b488e424810832021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (3-Chlorophenyl)hydrazonomalononitrile 15V, Negative-QTOFsplash10-0udi-0690000000-42813bcf61f8d1e5a2632021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (3-Chlorophenyl)hydrazonomalononitrile 30V, Negative-QTOFsplash10-0udi-0950000000-1b4f03cb610cde16696e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (3-Chlorophenyl)hydrazonomalononitrile 90V, Negative-QTOFsplash10-03xr-9500000000-0bbb2a446a4d8cd609c52021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (3-Chlorophenyl)hydrazonomalononitrile 75V, Negative-QTOFsplash10-0j4i-6900000000-e1e0422b1267e4b7caee2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Chlorophenyl)hydrazonomalononitrile 10V, Positive-QTOFsplash10-0a4i-0090000000-489f238039bb96ad5d8d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Chlorophenyl)hydrazonomalononitrile 20V, Positive-QTOFsplash10-0a4i-0090000000-66e8ffe989761257bc9f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Chlorophenyl)hydrazonomalononitrile 40V, Positive-QTOFsplash10-0a4i-3490000000-5070ebc12c9a2f315b5a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Chlorophenyl)hydrazonomalononitrile 10V, Negative-QTOFsplash10-0udi-0090000000-fe7a2300fdb2f99c70ba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Chlorophenyl)hydrazonomalononitrile 20V, Negative-QTOFsplash10-0udi-0090000000-3da66f4d708f96b393762016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Chlorophenyl)hydrazonomalononitrile 40V, Negative-QTOFsplash10-0udi-4690000000-ac9ffc15a15fe15dda2a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Chlorophenyl)hydrazonomalononitrile 10V, Positive-QTOFsplash10-0a4i-0090000000-15e0fcfc839c635e1c5b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Chlorophenyl)hydrazonomalononitrile 20V, Positive-QTOFsplash10-0a4i-0090000000-b3b5ce448b9db35987d42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Chlorophenyl)hydrazonomalononitrile 40V, Positive-QTOFsplash10-03xr-4900000000-e60f0a2c763074c35a792021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Chlorophenyl)hydrazonomalononitrile 10V, Negative-QTOFsplash10-0udi-0090000000-198134c69f22ff5758792021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Chlorophenyl)hydrazonomalononitrile 20V, Negative-QTOFsplash10-014i-9040000000-43621f23ef9eca2bb6a62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Chlorophenyl)hydrazonomalononitrile 40V, Negative-QTOFsplash10-001i-9200000000-28b6196d8b3508e4d1a72021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
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 ID2504
KEGG Compound IDC11164
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCarbonyl_cyanide_m-chlorophenyl_hydrazone
METLIN IDNot Available
PubChem Compound2603
PDB IDNot Available
ChEBI ID3259
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1013851
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 ]