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Showing metabocard for Chlorphentermine (HMDB0250132)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:06:28 UTC
Update Date2021-09-26 23:01:24 UTC
HMDB IDHMDB0250132
Secondary Accession NumbersNone
Metabolite Identification
Common NameChlorphentermine
DescriptionChlorphentermine, also known as avipron or desopimon, belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. Chlorphentermine is a drug which is used as an appetite suppressant. Based on a literature review a small amount of articles have been published on Chlorphentermine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Chlorphentermine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Chlorphentermine 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 HMDB0250132 (Chlorphentermine)

1556
  Mrv0541 02231215332D          

 12 12  0  0  0  0            999 V2000
    2.3645   -2.3183    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    2.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  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
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0250132 (Chlorphentermine)

HMDB0250132
     RDKit          3D
Chlorphentermine
 26 26  0  0  0  0  0  0  0  0999 V2000
   -1.6423    1.2040    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5490   -0.3025    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9357   -0.8298    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2429   -0.8045    1.6990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6034   -0.7642   -0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547   -0.2408   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7218   -0.9094    0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0115   -0.4410    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3849    0.7418   -0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0375    1.3575   -0.1139 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4357    1.4262   -1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    0.9429   -1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7216    1.5387   -0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7970    1.6950    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5643    1.5467    0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0514   -1.8907    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7082   -0.2158    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226   -0.6744   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9250   -1.7864    1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894   -0.2028    2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467   -1.8801   -0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134   -0.5272   -1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773   -1.8592    0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7406   -1.0107    0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.3585   -1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488    1.5282   -1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  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  2  0
 12  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
 11 25  1  0
 12 26  1  0
M  END
Download

3D SDF for HMDB0250132 (Chlorphentermine)

1556
  Mrv0541 02231215332D          

 12 12  0  0  0  0            999 V2000
    2.3645   -2.3183    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    2.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  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
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250132

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(N)CC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14ClN/c1-10(2,12)7-8-3-5-9(11)6-4-8/h3-6H,7,12H2,1-2H3

> <INCHI_KEY>
ZCKAMNXUHHNZLN-UHFFFAOYSA-N

> <FORMULA>
C10H14ClN

> <MOLECULAR_WEIGHT>
183.678

> <EXACT_MASS>
183.08147716

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.19453270878085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-chlorophenyl)-2-methylpropan-2-amine

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.688871826333333

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.237050035938482

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
53.14820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorphentermine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0250132 (Chlorphentermine)

HMDB0250132
     RDKit          3D
Chlorphentermine
 26 26  0  0  0  0  0  0  0  0999 V2000
   -1.6423    1.2040    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5490   -0.3025    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9357   -0.8298    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2429   -0.8045    1.6990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6034   -0.7642   -0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547   -0.2408   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7218   -0.9094    0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0115   -0.4410    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3849    0.7418   -0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0375    1.3575   -0.1139 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4357    1.4262   -1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    0.9429   -1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7216    1.5387   -0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7970    1.6950    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5643    1.5467    0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0514   -1.8907    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7082   -0.2158    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226   -0.6744   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9250   -1.7864    1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894   -0.2028    2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467   -1.8801   -0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134   -0.5272   -1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773   -1.8592    0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7406   -1.0107    0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.3585   -1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488    1.5282   -1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  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  2  0
 12  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
 11 25  1  0
 12 26  1  0
M  END
Download

PDB for HMDB0250132 (Chlorphentermine)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1556                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1 Cl   UNK     0       4.414  -4.327   0.000  0.00  0.00          Cl+0
HETATM    2  N   UNK     0       7.081   3.373   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       5.748   2.603   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.414   1.833   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977   3.936   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.518   1.269   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.414   0.293   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.748  -0.477   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.080  -0.477   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.748  -2.017   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.080  -2.017   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.414  -2.787   0.000  0.00  0.00           C+0
CONECT    1   12                                                            
CONECT    2    3                                                            
CONECT    3    2    4    5    6                                             
CONECT    4    3    7                                                       
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7    4    8    9                                                  
CONECT    8    7   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   12                                                       
CONECT   12    1   10   11                                                  
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0250132 (Chlorphentermine)

COMPND    HMDB0250132
HETATM    1  C1  UNL     1      -1.642   1.204   0.355  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.549  -0.302   0.400  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.936  -0.830   0.018  1.00  0.00           C  
HETATM    4  N1  UNL     1      -1.243  -0.805   1.699  1.00  0.00           N  
HETATM    5  C4  UNL     1      -0.603  -0.764  -0.673  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.755  -0.241  -0.546  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.722  -0.909   0.176  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.011  -0.441   0.314  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.385   0.742  -0.281  1.00  0.00           C  
HETATM   10 CL1  UNL     1       5.037   1.357  -0.114  1.00  0.00          CL  
HETATM   11  C9  UNL     1       2.436   1.426  -1.007  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.149   0.943  -1.135  1.00  0.00           C  
HETATM   13  H1  UNL     1      -1.722   1.539  -0.696  1.00  0.00           H  
HETATM   14  H2  UNL     1      -0.797   1.695   0.882  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.564   1.547   0.909  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.051  -1.891   0.304  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.708  -0.216   0.513  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.023  -0.674  -1.075  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.925  -1.786   1.604  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.589  -0.203   2.243  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.547  -1.880  -0.600  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.013  -0.527  -1.671  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.477  -1.859   0.673  1.00  0.00           H  
HETATM   24  H12 UNL     1       3.741  -1.011   0.899  1.00  0.00           H  
HETATM   25  H13 UNL     1       2.751   2.358  -1.470  1.00  0.00           H  
HETATM   26  H14 UNL     1       0.449   1.528  -1.720  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4    5
CONECT    3   16   17   18
CONECT    4   19   20
CONECT    5    6   21   22
CONECT    6    7    7   12
CONECT    7    8   23
CONECT    8    9    9   24
CONECT    9   10   11
CONECT   11   12   12   25
CONECT   12   26
END
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SMILES for HMDB0250132 (Chlorphentermine)

CC(C)(N)CC1=CC=C(Cl)C=C1
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INCHI for HMDB0250132 (Chlorphentermine)

InChI=1S/C10H14ClN/c1-10(2,12)7-8-3-5-9(11)6-4-8/h3-6H,7,12H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
AvipronMeSH
Chlorphentermine hydrochlorideMeSH
DesopimonMeSH
Hydrochloride, chlorphentermineMeSH
Pre-SateMeSH
Warner chilcott brand OF chlorphentermine hydrochlorideMeSH
Chemical FormulaC10H14ClN
Average Molecular Weight183.678
Monoisotopic Molecular Weight183.08147716
IUPAC Name1-(4-chlorophenyl)-2-methylpropan-2-amine
Traditional Namechlorphentermine
CAS Registry NumberNot Available
SMILES
CC(C)(N)CC1=CC=C(Cl)C=C1
InChI Identifier
InChI=1S/C10H14ClN/c1-10(2,12)7-8-3-5-9(11)6-4-8/h3-6H,7,12H2,1-2H3
InChI KeyZCKAMNXUHHNZLN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenethylamines
Direct ParentAmphetamines and derivatives
Alternative Parents
Substituents
  • Amphetamine or derivatives
  • Phenylpropane
  • Aralkylamine
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Amine
  • Organochloride
  • Organohalogen compound
  • Primary aliphatic amine
  • Organonitrogen compound
  • Primary amine
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic nitrogen 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 IDDB01556
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9613
KEGG Compound IDC07559
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkChlorphentermine
METLIN IDNot Available
PubChem Compound10007
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 ]