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Showing metabocard for 1,2-Dichloropropane (HMDB0244069)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:15:46 UTC
Update Date2021-09-26 22:51:32 UTC
HMDB IDHMDB0244069
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,2-Dichloropropane
Description1,2-Dichloropropane, also known as propylene dichloride, 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 very few articles have been published on 1,2-Dichloropropane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2-dichloropropane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2-Dichloropropane 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0244069 (1,2-Dichloropropane)


  Mrv1572004191601092D          

  5  4  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
    0.0000    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  2  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
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3D MOL for HMDB0244069 (1,2-Dichloropropane)

HMDB0244069
     RDKit          3D
1,2-Dichloropropane
 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.1938    0.3004   -0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -0.1652    0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    1.0206    1.8702 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1560   -0.4085   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678    1.0723   -1.0754 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8162    0.4906   -1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600    1.2263    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9337   -0.5214   -0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2874   -1.1301    1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9552   -0.7492    0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8521   -1.1358   -1.0089 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
  4  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  4 10  1  0
  4 11  1  0
M  END
Download

3D SDF for HMDB0244069 (1,2-Dichloropropane)


  Mrv1572004191601092D          

  5  4  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
    0.0000    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  2  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244069

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(Cl)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3

> <INCHI_KEY>
KNKRKFALVUDBJE-UHFFFAOYSA-N

> <FORMULA>
C3H6Cl2

> <MOLECULAR_WEIGHT>
112.98

> <EXACT_MASS>
111.9846556

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
10.296966104225291

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dichloropropane

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
1.9170796559999999

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
25.0744

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-dichloropropane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0244069 (1,2-Dichloropropane)

HMDB0244069
     RDKit          3D
1,2-Dichloropropane
 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.1938    0.3004   -0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -0.1652    0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    1.0206    1.8702 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1560   -0.4085   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678    1.0723   -1.0754 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8162    0.4906   -1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600    1.2263    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9337   -0.5214   -0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2874   -1.1301    1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9552   -0.7492    0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8521   -1.1358   -1.0089 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
  4  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  4 10  1  0
  4 11  1  0
M  END
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PDB for HMDB0244069 (1,2-Dichloropropane)

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       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4 Cl   UNK     0       1.540   2.667   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
CONECT    1    3                                                            
CONECT    2    3    4                                                       
CONECT    3    1    2    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 HMDB0244069 (1,2-Dichloropropane)

COMPND    HMDB0244069
HETATM    1  C1  UNL     1      -1.194   0.300  -0.266  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.075  -0.165   0.627  1.00  0.00           C  
HETATM    3 CL1  UNL     1       0.335   1.021   1.870  1.00  0.00          CL  
HETATM    4  C3  UNL     1       1.156  -0.408  -0.231  1.00  0.00           C  
HETATM    5 CL2  UNL     1       1.668   1.072  -1.075  1.00  0.00          CL  
HETATM    6  H1  UNL     1      -0.816   0.491  -1.306  1.00  0.00           H  
HETATM    7  H2  UNL     1      -1.660   1.226   0.154  1.00  0.00           H  
HETATM    8  H3  UNL     1      -1.934  -0.521  -0.322  1.00  0.00           H  
HETATM    9  H4  UNL     1      -0.287  -1.130   1.131  1.00  0.00           H  
HETATM   10  H5  UNL     1       1.955  -0.749   0.427  1.00  0.00           H  
HETATM   11  H6  UNL     1       0.852  -1.136  -1.009  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    4    9
CONECT    4    5   10   11
END
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SMILES for HMDB0244069 (1,2-Dichloropropane)

CC(Cl)CCl
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INCHI for HMDB0244069 (1,2-Dichloropropane)

InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
12-Dichloro-propaneHMDB
Propylene dichlorideHMDB
Chemical FormulaC3H6Cl2
Average Molecular Weight112.98
Monoisotopic Molecular Weight111.9846556
IUPAC Name1,2-dichloropropane
Traditional Name1,2-dichloropropane
CAS Registry NumberNot Available
SMILES
CC(Cl)CCl
InChI Identifier
InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3
InChI KeyKNKRKFALVUDBJE-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 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
PropertyValueSource
logP2.13ALOGPS
logP1.92ChemAxon
logS-1.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity25.07 m³·mol⁻¹ChemAxon
Polarizability10.3 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]+124.10230932474
DeepCCS[M-H]-122.20630932474
DeepCCS[M-2H]-157.63330932474
DeepCCS[M+Na]+132.15830932474
AllCCS[M+H]+125.332859911
AllCCS[M+H-H2O]+121.032859911
AllCCS[M+NH4]+129.232859911
AllCCS[M+Na]+130.432859911
AllCCS[M-H]-142.432859911
AllCCS[M+Na-2H]-148.032859911
AllCCS[M+HCOO]-154.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.4.1 minutes32390414
Predicted by Siyang on May 30, 202217.4403 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.08 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1899.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid729.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid283.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid547.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid335.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid665.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid731.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)661.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1351.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid505.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1428.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid542.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid520.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate791.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA560.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water238.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2-DichloropropaneCC(Cl)CCl1022.4Standard polar33892256
1,2-DichloropropaneCC(Cl)CCl690.0Standard non polar33892256
1,2-DichloropropaneCC(Cl)CCl693.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Dichloropropane GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9000000000-c3ef572e605e76d2a68e2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Dichloropropane 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 - 1,2-Dichloropropane 10V, Positive-QTOFsplash10-03di-1900000000-0a21e62dba57ec239fcc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dichloropropane 20V, Positive-QTOFsplash10-03di-2900000000-82666ce8856e13dc23112016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dichloropropane 40V, Positive-QTOFsplash10-01tc-9000000000-7732ef7f2978b5c196af2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dichloropropane 10V, Negative-QTOFsplash10-03di-1900000000-6c4ca9c349a568273a552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dichloropropane 20V, Negative-QTOFsplash10-004i-9200000000-612319b79de1a5e63b572016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dichloropropane 40V, Negative-QTOFsplash10-004i-9000000000-5e54ac9ad1fd08fd14172016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dichloropropane 10V, Positive-QTOFsplash10-03di-0900000000-819ae566931a1379ea652021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dichloropropane 20V, Positive-QTOFsplash10-03di-2900000000-a3176ef4707d39a343312021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dichloropropane 40V, Positive-QTOFsplash10-03fu-9000000000-a502c8bf87918124d0ad2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dichloropropane 10V, Negative-QTOFsplash10-03di-0900000000-07962f33300d2ec87a012021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dichloropropane 20V, Negative-QTOFsplash10-001i-9200000000-a67a1e5294a02c7147182021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dichloropropane 40V, Negative-QTOFsplash10-001i-9200000000-5dc885a3dbc5cf212fa92021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart 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 ID6316
KEGG Compound IDC19034
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1,2-Dichloropropane
METLIN IDNot Available
PubChem Compound6564
PDB IDNot Available
ChEBI ID142468
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 ]