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Showing metabocard for Propanil (HMDB0256817)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 17:24:12 UTC
Update Date2021-09-26 23:12:46 UTC
HMDB IDHMDB0256817
Secondary Accession NumbersNone
Metabolite Identification
Common NamePropanil
Descriptionpropanil, also known as stam or DCPA, belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution. Based on a literature review a small amount of articles have been published on propanil. This compound has been identified in human blood as reported by (PMID: 31557052 ). Propanil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Propanil 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 HMDB0256817 (Propanil)

  Mrv1572004191601172D          

 13 13  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   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
    1.4289    0.8250    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
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  4  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0256817 (Propanil)

HMDB0256817
     RDKit          3D
Propanil
 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.6277    0.1710   -0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7317   -1.0550   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3828   -0.5645    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338    0.1865    1.3235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3438   -0.7893   -0.5518 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9379   -0.2908   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642   -1.0830   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -0.5940    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4549    0.7172    0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0275    1.3493    0.9823 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3202    1.5184    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    3.1691    1.1194 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0787    1.0181    0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718    0.7340    0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519    0.8066   -1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6599   -0.1287   -0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6980   -1.5617   -1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1417   -1.7296    0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053   -0.2084    2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9578   -2.1201   -0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1988   -1.2364    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340    1.6912    0.2899 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  2  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  4 19  1  0
  7 20  1  0
  8 21  1  0
 13 22  1  0
M  END
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3D SDF for HMDB0256817 (Propanil)

  Mrv1572004191601172D          

 13 13  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   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
    1.4289    0.8250    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
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  4  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256817

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(O)=NC1=CC(Cl)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)

> <INCHI_KEY>
LFULEKSKNZEWOE-UHFFFAOYSA-N

> <FORMULA>
C9H9Cl2NO

> <MOLECULAR_WEIGHT>
218.08

> <EXACT_MASS>
217.0061193

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
20.999275796552162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3,4-dichlorophenyl)propanimidic acid

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.847038053333333

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.358979759373259

> <JCHEM_PKA_STRONGEST_BASIC>
1.2067098298039736

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
55.912600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Stam

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0256817 (Propanil)

HMDB0256817
     RDKit          3D
Propanil
 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.6277    0.1710   -0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7317   -1.0550   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3828   -0.5645    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338    0.1865    1.3235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3438   -0.7893   -0.5518 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9379   -0.2908   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642   -1.0830   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -0.5940    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4549    0.7172    0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0275    1.3493    0.9823 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3202    1.5184    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    3.1691    1.1194 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0787    1.0181    0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718    0.7340    0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519    0.8066   -1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6599   -0.1287   -0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6980   -1.5617   -1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1417   -1.7296    0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053   -0.2084    2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9578   -2.1201   -0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1988   -1.2364    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340    1.6912    0.2899 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  2  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  4 19  1  0
  7 20  1  0
  8 21  1  0
 13 22  1  0
M  END
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PDB for HMDB0256817 (Propanil)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
HETATM   11 Cl   UNK     0      -1.334   2.310   0.000  0.00  0.00          Cl+0
HETATM   12  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    9                                                       
CONECT    3    4    6                                                       
CONECT    4    3    7                                                       
CONECT    5    6    8                                                       
CONECT    6    3    5   12                                                  
CONECT    7    4    8   10                                                  
CONECT    8    5    7   11                                                  
CONECT    9    2   12   13                                                  
CONECT   10    7                                                            
CONECT   11    8                                                            
CONECT   12    6    9                                                       
CONECT   13    9                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0256817 (Propanil)

COMPND    HMDB0256817
HETATM    1  C1  UNL     1      -3.628   0.171  -0.314  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.732  -1.055  -0.160  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.383  -0.565   0.166  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.234   0.186   1.324  1.00  0.00           O  
HETATM    5  N1  UNL     1      -0.344  -0.789  -0.552  1.00  0.00           N  
HETATM    6  C4  UNL     1       0.938  -0.291  -0.189  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.064  -1.083  -0.241  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.319  -0.594   0.115  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.455   0.717   0.531  1.00  0.00           C  
HETATM   10 CL1  UNL     1       5.027   1.349   0.982  1.00  0.00          CL  
HETATM   11  C8  UNL     1       2.320   1.518   0.584  1.00  0.00           C  
HETATM   12 CL2  UNL     1       2.555   3.169   1.119  1.00  0.00          CL  
HETATM   13  C9  UNL     1       1.079   1.018   0.228  1.00  0.00           C  
HETATM   14  H1  UNL     1      -3.572   0.734   0.641  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.152   0.807  -1.099  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.660  -0.129  -0.580  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.698  -1.562  -1.137  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.142  -1.730   0.618  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.605  -0.208   2.033  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.958  -2.120  -0.570  1.00  0.00           H  
HETATM   21  H8  UNL     1       4.199  -1.236   0.067  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.234   1.691   0.290  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4    5    5
CONECT    4   19
CONECT    5    6
CONECT    6    7    7   13
CONECT    7    8   20
CONECT    8    9    9   21
CONECT    9   10   11
CONECT   11   12   13   13
CONECT   13   22
END
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SMILES for HMDB0256817 (Propanil)

CCC(O)=NC1=CC(Cl)=C(Cl)C=C1
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INCHI for HMDB0256817 (Propanil)

InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC9H9Cl2NO
Average Molecular Weight218.08
Monoisotopic Molecular Weight217.0061193
IUPAC NameN-(3,4-dichlorophenyl)propanimidic acid
Traditional NameStam
CAS Registry NumberNot Available
SMILES
CCC(O)=NC1=CC(Cl)=C(Cl)C=C1
InChI Identifier
InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)
InChI KeyLFULEKSKNZEWOE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentAnilides
Alternative Parents
Substituents
  • Anilide
  • 1,2-dichlorobenzene
  • N-arylamide
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Organochloride
  • Organohalogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Predicted Chromatographic Properties
Spectra
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 ID4764
KEGG Compound IDC14229
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPropanil
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID34936
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1309931
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 ]