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Showing metabocard for (Z)-1,3-Dichloropropene (HMDB0250279)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:16:57 UTC
Update Date2022-11-23 21:39:02 UTC
HMDB IDHMDB0250279
Secondary Accession NumbersNone
Metabolite Identification
Common Name(Z)-1,3-Dichloropropene
Descriptioncis-1,3-Dichloropropene belongs to the class of organic compounds known as vinyl chlorides. These are vinyl halides in which a chlorine atom is bonded to an sp2-hybridised carbon atom. Based on a literature review very few articles have been published on cis-1,3-Dichloropropene. This compound has been identified in human blood as reported by (PMID: 31557052 ). (z)-1,3-dichloropropene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (Z)-1,3-Dichloropropene 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 HMDB0250279 ((Z)-1,3-Dichloropropene)


  Mrv0541 08251413522D          

  5  4  0  0  0  0            999 V2000
    0.8250    0.0000    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
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  2  4  1  4  0  0  0
  5  3  1  0  0  0  0
M  END
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3D MOL for HMDB0250279 ((Z)-1,3-Dichloropropene)

HMDB0250279
     RDKit          3D
cis-1,3-DICHLOROPROPENE
  9  8  0  0  0  0  0  0  0  0999 V2000
    1.3024    1.8093   -0.5642 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3343    0.1020   -0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653   -0.5935    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0951   -0.0448    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586    1.6888   -0.0756 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2929   -0.3979   -0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584   -1.6805    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4935   -0.3100    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8062   -0.5735   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
M  END
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3D SDF for HMDB0250279 ((Z)-1,3-Dichloropropene)


  Mrv0541 08251413522D          

  5  4  0  0  0  0            999 V2000
    0.8250    0.0000    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
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  2  4  1  4  0  0  0
  5  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250279

> <DATABASE_NAME>
hmdb

> <SMILES>
ClCC=CCl

> <INCHI_IDENTIFIER>
InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2

> <INCHI_KEY>
UOORRWUZONOOLO-UHFFFAOYSA-N

> <FORMULA>
C3H4Cl2

> <MOLECULAR_WEIGHT>
110.97

> <EXACT_MASS>
109.969005542

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
9.756149571087633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dichloroprop-1-ene

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.8844621376666664

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
25.276600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dichloropropene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0250279 ((Z)-1,3-Dichloropropene)

HMDB0250279
     RDKit          3D
cis-1,3-DICHLOROPROPENE
  9  8  0  0  0  0  0  0  0  0999 V2000
    1.3024    1.8093   -0.5642 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3343    0.1020   -0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653   -0.5935    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0951   -0.0448    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586    1.6888   -0.0756 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2929   -0.3979   -0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584   -1.6805    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4935   -0.3100    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8062   -0.5735   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
M  END
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PDB for HMDB0250279 ((Z)-1,3-Dichloropropene)

HEADER    PROTEIN                                 25-AUG-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-AUG-14         0                                  
HETATM    1  C   UNK     0       1.540   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       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4 Cl   UNK     0      -0.770  -1.334   0.000  0.00  0.00          Cl+0
HETATM    5 Cl   UNK     0       1.540   2.667   0.000  0.00  0.00          Cl+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2                                                            
CONECT    5    3                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0250279 ((Z)-1,3-Dichloropropene)

COMPND    HMDB0250279
HETATM    1 CL1  UNL     1       1.302   1.809  -0.564  1.00  0.00          CL  
HETATM    2  C1  UNL     1       1.334   0.102  -0.268  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.265  -0.593   0.058  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.095  -0.045   0.219  1.00  0.00           C  
HETATM    5 CL2  UNL     1      -1.159   1.689  -0.076  1.00  0.00          CL  
HETATM    6  H1  UNL     1       2.293  -0.398  -0.362  1.00  0.00           H  
HETATM    7  H2  UNL     1       0.358  -1.681   0.232  1.00  0.00           H  
HETATM    8  H3  UNL     1      -1.493  -0.310   1.242  1.00  0.00           H  
HETATM    9  H4  UNL     1      -1.806  -0.573  -0.482  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3    6
CONECT    3    4    7
CONECT    4    5    8    9
END
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SMILES for HMDB0250279 ((Z)-1,3-Dichloropropene)

ClCC=CCl
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INCHI for HMDB0250279 ((Z)-1,3-Dichloropropene)

InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,3-dichloro-1-PropeneMeSH
1,3-dichloro-1-Propene, (e)-isomerMeSH
Telone ecMeSH
1,3-dichloro-1-Propene, (Z)-isomerMeSH
1,3-DichloropropyleneMeSH
Telone IIMeSH
1,3-DichloropropeneMeSH
Chemical FormulaC3H4Cl2
Average Molecular Weight110.97
Monoisotopic Molecular Weight109.969005542
IUPAC Name1,3-dichloroprop-1-ene
Traditional Namedichloropropene
CAS Registry NumberNot Available
SMILES
ClCC=CCl
InChI Identifier
InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2
InChI KeyUOORRWUZONOOLO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as vinyl chlorides. These are vinyl halides in which a chlorine atom is bonded to an sp2-hybridised carbon atom.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassVinyl halides
Sub ClassVinyl chlorides
Direct ParentVinyl chlorides
Alternative Parents
Substituents
  • Chloroalkene
  • Haloalkene
  • Vinyl chloride
  • Hydrocarbon derivative
  • Organochloride
  • Alkyl halide
  • Alkyl chloride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP2.07ALOGPS
logP1.88ChemAxon
logS-1.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity25.28 m³·mol⁻¹ChemAxon
Polarizability9.76 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]+124.50330932474
DeepCCS[M-H]-122.31330932474
DeepCCS[M-2H]-158.26330932474
DeepCCS[M+Na]+132.73230932474
AllCCS[M+H]+125.732859911
AllCCS[M+H-H2O]+121.432859911
AllCCS[M+NH4]+129.732859911
AllCCS[M+Na]+130.932859911
AllCCS[M-H]-140.632859911
AllCCS[M+Na-2H]-146.132859911
AllCCS[M+HCOO]-152.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
cis-1,3-DICHLOROPROPENEClCC=CCl1136.8Standard polar33892256
cis-1,3-DICHLOROPROPENEClCC=CCl722.0Standard non polar33892256
cis-1,3-DICHLOROPROPENEClCC=CCl755.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-1,3-Dichloropropene GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9200000000-c598c9b2927ffe6d40202021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-1,3-Dichloropropene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,3-Dichloropropene 10V, Positive-QTOFsplash10-03di-0900000000-f9c91d446ea07605419a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,3-Dichloropropene 20V, Positive-QTOFsplash10-03di-0900000000-977e355dc25f96907d7e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,3-Dichloropropene 40V, Positive-QTOFsplash10-01t9-9000000000-7fbebdd73428e6aa15422016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,3-Dichloropropene 10V, Negative-QTOFsplash10-0a4i-1900000000-efde9484329b87cac5362016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,3-Dichloropropene 20V, Negative-QTOFsplash10-0a4i-4900000000-efd53f52cce22e3ba76d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,3-Dichloropropene 40V, Negative-QTOFsplash10-00di-9000000000-2d9a0decfdc0fb59dd412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,3-Dichloropropene 10V, Positive-QTOFsplash10-03k9-5900000000-6420b995013910ad0d392021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,3-Dichloropropene 20V, Positive-QTOFsplash10-03k9-9500000000-1e881a159905803217672021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,3-Dichloropropene 40V, Positive-QTOFsplash10-0229-9000000000-70d2500b930c153a71612021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,3-Dichloropropene 10V, Negative-QTOFsplash10-0a4i-0900000000-d36f52e33fcad27ed7332021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,3-Dichloropropene 20V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,3-Dichloropropene 40V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-10-12Wishart LabView Spectrum
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 ID23264
KEGG Compound IDNot Available
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 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 ]