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Showing metabocard for Allidochlor (HMDB0248154)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:19:31 UTC
Update Date2021-09-26 22:58:17 UTC
HMDB IDHMDB0248154
Secondary Accession NumbersNone
Metabolite Identification
Common NameAllidochlor
DescriptionAllidochlor, also known as CDAA or randox, belongs to the class of organic compounds known as tertiary carboxylic acid amides. Tertiary carboxylic acid amides are compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H). Based on a literature review a significant number of articles have been published on Allidochlor. This compound has been identified in human blood as reported by (PMID: 31557052 ). Allidochlor is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Allidochlor 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 HMDB0248154 (Allidochlor)

  Mrv1572004191602102D          

 11 10  0  0  0  0            999 V2000
    1.4289   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.8414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  2  0  0  0  0
M  END
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3D MOL for HMDB0248154 (Allidochlor)

HMDB0248154
     RDKit          3D
Allidochlor
 23 22  0  0  0  0  0  0  0  0999 V2000
   -2.3632   -1.7156    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0765   -1.7423    0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208   -0.5772    0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3885   -0.0359   -0.3014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819    1.0236   -0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176    2.3598   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166    3.1599    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208   -0.4615   -0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179    0.1558   -1.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545   -1.4727   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1305   -2.3955    1.0700 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8007   -0.8288    1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168   -2.5754    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786   -2.6332    0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062    0.2339    1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055   -0.7270    1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807    0.9148   -2.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4445    0.8443   -0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0104    2.6844   -0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673    4.1418    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582    2.8628    0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749   -1.0073   -0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8266   -2.2089   -1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
 10 22  1  0
 10 23  1  0
M  END
Download

3D SDF for HMDB0248154 (Allidochlor)

  Mrv1572004191602102D          

 11 10  0  0  0  0            999 V2000
    1.4289   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.8414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248154

> <DATABASE_NAME>
hmdb

> <SMILES>
ClCC(=O)N(CC=C)CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C8H12ClNO/c1-3-5-10(6-4-2)8(11)7-9/h3-4H,1-2,5-7H2

> <INCHI_KEY>
MDBGGTQNNUOQRC-UHFFFAOYSA-N

> <FORMULA>
C8H12ClNO

> <MOLECULAR_WEIGHT>
173.64

> <EXACT_MASS>
173.0607417

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.546284280805892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-N,N-bis(prop-2-en-1-yl)acetamide

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
1.41690726

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.581755019552335

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
47.337900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-N,N-diallylacetamide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0248154 (Allidochlor)

HMDB0248154
     RDKit          3D
Allidochlor
 23 22  0  0  0  0  0  0  0  0999 V2000
   -2.3632   -1.7156    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0765   -1.7423    0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208   -0.5772    0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3885   -0.0359   -0.3014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819    1.0236   -0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176    2.3598   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166    3.1599    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208   -0.4615   -0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179    0.1558   -1.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545   -1.4727   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1305   -2.3955    1.0700 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8007   -0.8288    1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168   -2.5754    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786   -2.6332    0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062    0.2339    1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055   -0.7270    1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807    0.9148   -2.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4445    0.8443   -0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0104    2.6844   -0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673    4.1418    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582    2.8628    0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749   -1.0073   -0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8266   -2.2089   -1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
 10 22  1  0
 10 23  1  0
M  END
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PDB for HMDB0248154 (Allidochlor)

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       2.667  -3.493   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -1.953   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -1.183   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000   1.127   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.127   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0       4.001   3.437   0.000  0.00  0.00          Cl+0
HETATM   10  N   UNK     0       1.334   0.357   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       4.001   0.357   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3   10                                                       
CONECT    6    4   10                                                       
CONECT    7    8    9                                                       
CONECT    8    7   10   11                                                  
CONECT    9    7                                                            
CONECT   10    5    6    8                                                  
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0248154 (Allidochlor)

COMPND    HMDB0248154
HETATM    1  C1  UNL     1      -2.363  -1.716   0.923  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.077  -1.742   0.614  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.221  -0.577   0.894  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.389  -0.036  -0.301  1.00  0.00           N  
HETATM    5  C4  UNL     1      -0.382   1.024  -0.993  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.018   2.360  -0.477  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.917   3.160   0.084  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.621  -0.462  -0.801  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.018   0.156  -1.881  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.555  -1.473  -0.343  1.00  0.00           C  
HETATM   11 CL1  UNL     1       2.130  -2.395   1.070  1.00  0.00          CL  
HETATM   12  H1  UNL     1      -2.801  -0.829   1.389  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.017  -2.575   0.722  1.00  0.00           H  
HETATM   14  H3  UNL     1      -0.679  -2.633   0.152  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.906   0.234   1.344  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.505  -0.727   1.702  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.181   0.915  -2.074  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.444   0.844  -0.808  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.010   2.684  -0.564  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.667   4.142   0.467  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.958   2.863   0.186  1.00  0.00           H  
HETATM   22  H11 UNL     1       3.575  -1.007  -0.133  1.00  0.00           H  
HETATM   23  H12 UNL     1       2.827  -2.209  -1.170  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3   14
CONECT    3    4   15   16
CONECT    4    5    8
CONECT    5    6   17   18
CONECT    6    7    7   19
CONECT    7   20   21
CONECT    8    9    9   10
CONECT   10   11   22   23
END
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SMILES for HMDB0248154 (Allidochlor)

ClCC(=O)N(CC=C)CC=C
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INCHI for HMDB0248154 (Allidochlor)

InChI=1S/C8H12ClNO/c1-3-5-10(6-4-2)8(11)7-9/h3-4H,1-2,5-7H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Chloro-N,N-diallylacetamideHMDB
CDAAHMDB
RandoxHMDB
Chemical FormulaC8H12ClNO
Average Molecular Weight173.64
Monoisotopic Molecular Weight173.0607417
IUPAC Name2-chloro-N,N-bis(prop-2-en-1-yl)acetamide
Traditional Name2-chloro-N,N-diallylacetamide
CAS Registry NumberNot Available
SMILES
ClCC(=O)N(CC=C)CC=C
InChI Identifier
InChI=1S/C8H12ClNO/c1-3-5-10(6-4-2)8(11)7-9/h3-4H,1-2,5-7H2
InChI KeyMDBGGTQNNUOQRC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tertiary carboxylic acid amides. Tertiary carboxylic acid amides are compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentTertiary carboxylic acid amides
Alternative Parents
Substituents
  • Chloroacetamide
  • Tertiary carboxylic acid amide
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Carbonyl group
  • Alkyl halide
  • Alkyl chloride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 ID6890
KEGG Compound IDC19043
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7157
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 ]