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Showing metabocard for 1,2,3-Trichloropropane (HMDB0244109)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:17:58 UTC
Update Date2021-09-26 22:51:37 UTC
HMDB IDHMDB0244109
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,2,3-Trichloropropane
Description1,2,3-trichloropropane belongs to the class of organic compounds known as organochlorides. Organochlorides are compounds containing a chemical bond between a carbon atom and a chlorine atom. Based on a literature review a significant number of articles have been published on 1,2,3-trichloropropane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2,3-trichloropropane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2,3-Trichloropropane 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 HMDB0244109 (1,2,3-Trichloropropane)


  Mrv0541 05031421472D          

  6  5  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
M  END
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3D MOL for HMDB0244109 (1,2,3-Trichloropropane)

HMDB0244109
     RDKit          3D
1,2,3-Trichloropropane
 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2046    1.8118    0.7903 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2345    0.1584    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050   -0.2030   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010   -1.8839   -1.1759 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455   -0.1621    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792    1.4954    0.8956 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3821   -0.5233    0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0984    0.0775   -0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1630    0.4290   -1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841   -0.8232    1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539   -0.3767   -0.3488 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  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  5 10  1  0
  5 11  1  0
M  END
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3D SDF for HMDB0244109 (1,2,3-Trichloropropane)


  Mrv0541 05031421472D          

  6  5  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244109

> <DATABASE_NAME>
hmdb

> <SMILES>
ClCC(Cl)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2

> <INCHI_KEY>
CFXQEHVMCRXUSD-UHFFFAOYSA-N

> <FORMULA>
C3H5Cl3

> <MOLECULAR_WEIGHT>
147.431

> <EXACT_MASS>
145.945683281

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.36818118554466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-trichloropropane

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.224761545333333

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
29.6691

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-trichloropropane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0244109 (1,2,3-Trichloropropane)

HMDB0244109
     RDKit          3D
1,2,3-Trichloropropane
 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2046    1.8118    0.7903 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2345    0.1584    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050   -0.2030   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010   -1.8839   -1.1759 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455   -0.1621    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792    1.4954    0.8956 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3821   -0.5233    0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0984    0.0775   -0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1630    0.4290   -1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841   -0.8232    1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539   -0.3767   -0.3488 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  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  5 10  1  0
  5 11  1  0
M  END
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PDB for HMDB0244109 (1,2,3-Trichloropropane)

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
HETATM    5 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
HETATM    6 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
CONECT    1    3    4                                                       
CONECT    2    3    5                                                       
CONECT    3    1    2    6                                                  
CONECT    4    1                                                            
CONECT    5    2                                                            
CONECT    6    3                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0244109 (1,2,3-Trichloropropane)

COMPND    HMDB0244109
HETATM    1 CL1  UNL     1       1.205   1.812   0.790  1.00  0.00          CL  
HETATM    2  C1  UNL     1       1.234   0.158   0.151  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.005  -0.203  -0.609  1.00  0.00           C  
HETATM    4 CL2  UNL     1       0.201  -1.884  -1.176  1.00  0.00          CL  
HETATM    5  C3  UNL     1      -1.246  -0.162   0.240  1.00  0.00           C  
HETATM    6 CL3  UNL     1      -1.479   1.495   0.896  1.00  0.00          CL  
HETATM    7  H1  UNL     1       1.382  -0.523   0.990  1.00  0.00           H  
HETATM    8  H2  UNL     1       2.098   0.077  -0.535  1.00  0.00           H  
HETATM    9  H3  UNL     1      -0.163   0.429  -1.493  1.00  0.00           H  
HETATM   10  H4  UNL     1      -1.084  -0.823   1.096  1.00  0.00           H  
HETATM   11  H5  UNL     1      -2.154  -0.377  -0.349  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    7    8
CONECT    3    4    5    9
CONECT    5    6   10   11
END
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SMILES for HMDB0244109 (1,2,3-Trichloropropane)

ClCC(Cl)CCl
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INCHI for HMDB0244109 (1,2,3-Trichloropropane)

InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
123-TrichloropropaneChEMBL
123-trichloro-PropaneChEMBL
TrichlorohydrinMeSH
Chemical FormulaC3H5Cl3
Average Molecular Weight147.431
Monoisotopic Molecular Weight145.945683281
IUPAC Name1,2,3-trichloropropane
Traditional Name1,2,3-trichloropropane
CAS Registry NumberNot Available
SMILES
ClCC(Cl)CCl
InChI Identifier
InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2
InChI KeyCFXQEHVMCRXUSD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organochlorides. Organochlorides are compounds containing a chemical bond between a carbon atom and a chlorine atom.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassOrganochlorides
Sub ClassNot Available
Direct ParentOrganochlorides
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Organochloride
  • Alkyl halide
  • Alkyl chloride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
Process
Naturally occurring process
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
logP2.29ALOGPS
logP2.22ChemAxon
logS-2.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity29.67 m³·mol⁻¹ChemAxon
Polarizability12.37 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+127.72730932474
DeepCCS[M-H]-125.72630932474
DeepCCS[M-2H]-161.48430932474
DeepCCS[M+Na]+136.13130932474
AllCCS[M+H]+129.432859911
AllCCS[M+H-H2O]+125.332859911
AllCCS[M+NH4]+133.132859911
AllCCS[M+Na]+134.232859911
AllCCS[M-H]-137.632859911
AllCCS[M+Na-2H]-142.332859911
AllCCS[M+HCOO]-147.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2,3-TrichloropropaneClCC(Cl)CCl1359.7Standard polar33892256
1,2,3-TrichloropropaneClCC(Cl)CCl871.9Standard non polar33892256
1,2,3-TrichloropropaneClCC(Cl)CCl909.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,2,3-Trichloropropane GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-9700000000-b77c5037f9f7f48049532021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2,3-Trichloropropane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-01t9-9100000000-9908277a24991227f38e2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3-Trichloropropane 10V, Positive-QTOFsplash10-0002-0900000000-b0a05fe5017c63fce00d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3-Trichloropropane 20V, Positive-QTOFsplash10-0002-0900000000-e3c9115e5eb4ae7b117d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3-Trichloropropane 40V, Positive-QTOFsplash10-03fr-9300000000-4d81c3fdf74bf43c5f302016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3-Trichloropropane 10V, Negative-QTOFsplash10-0006-0900000000-7b7c8ddae728e726e5fe2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3-Trichloropropane 20V, Negative-QTOFsplash10-0a4i-1900000000-c81b91fcfcb784701fb92016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3-Trichloropropane 40V, Negative-QTOFsplash10-0a4i-2900000000-99a215a4e6690a81a8b82016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3-Trichloropropane 10V, Positive-QTOFsplash10-0002-0900000000-b23e1bdd4be1bcae3dc72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3-Trichloropropane 20V, Positive-QTOFsplash10-0002-0900000000-b23e1bdd4be1bcae3dc72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3-Trichloropropane 40V, Positive-QTOFsplash10-03di-9300000000-391eb08e52d4c27ad22b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3-Trichloropropane 10V, Negative-QTOFsplash10-0006-0900000000-c01b7e25e8f61c2f6f9e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3-Trichloropropane 20V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3-Trichloropropane 40V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-10-12Wishart 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 ID7013
KEGG Compound IDC14400
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1144551
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 ]