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Showing metabocard for Glycerol alpha-monochlorohydrin (HMDB0031334)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:22 UTC
Update Date2023-02-21 17:20:24 UTC
HMDB IDHMDB0031334
Secondary Accession Numbers
  • HMDB31334
Metabolite Identification
Common NameGlycerol alpha-monochlorohydrin
DescriptionGlycerol alpha-monochlorohydrin, also known as alpha-chlorohydrin or (RS)-3-chloro-1,2-propanediol, belongs to the class of organic compounds known as chlorohydrins. These are alcohols substituted by a chlorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups. Based on a literature review very few articles have been published on Glycerol alpha-monochlorohydrin.
Structure
Data?1677000024
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031334 (Glycerol alpha-monochlorohydrin)

  Mrv0541 05061305532D          

  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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 HMDB0031334 (Glycerol alpha-monochlorohydrin)

HMDB0031334
     RDKit          3D
Glycerol alpha-monochlorohydrin
 13 12  0  0  0  0  0  0  0  0999 V2000
    1.4079   -0.7601   -1.0277 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866    0.0348    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217    0.4893    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007    1.2349   -0.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2063   -0.6142    0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1751   -1.7953   -0.8415 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2618   -0.5564   -1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424    0.9338    0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348   -0.5871    0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2487    1.1810    1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100    1.7999   -0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2417   -0.2171    0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0292   -1.1435    1.4332 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
  1  7  1  0
  2  8  1  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
M  END
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3D SDF for HMDB0031334 (Glycerol alpha-monochlorohydrin)

  Mrv0541 05061305532D          

  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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>
HMDB0031334

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(O)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2

> <INCHI_KEY>
SSZWWUDQMAHNAQ-UHFFFAOYSA-N

> <FORMULA>
C3H7ClO2

> <MOLECULAR_WEIGHT>
110.539

> <EXACT_MASS>
110.013457175

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.017440298851746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-chloropropane-1,2-diol

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-0.48442216666666665

> <ALOGPS_LOGS>
0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.588312058743615

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.571293127286452

> <JCHEM_PKA_STRONGEST_BASIC>
-2.95311795610489

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
23.567099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.05e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α chlorohydrin

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0031334 (Glycerol alpha-monochlorohydrin)

HMDB0031334
     RDKit          3D
Glycerol alpha-monochlorohydrin
 13 12  0  0  0  0  0  0  0  0999 V2000
    1.4079   -0.7601   -1.0277 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866    0.0348    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217    0.4893    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007    1.2349   -0.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2063   -0.6142    0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1751   -1.7953   -0.8415 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2618   -0.5564   -1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424    0.9338    0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348   -0.5871    0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2487    1.1810    1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100    1.7999   -0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2417   -0.2171    0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0292   -1.1435    1.4332 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
  1  7  1  0
  2  8  1  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
M  END
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PDB for HMDB0031334 (Glycerol alpha-monochlorohydrin)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         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  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+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 HMDB0031334 (Glycerol alpha-monochlorohydrin)

COMPND    HMDB0031334
HETATM    1  O1  UNL     1       1.408  -0.760  -1.028  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.187   0.035   0.083  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.222   0.489   0.220  1.00  0.00           C  
HETATM    4  O2  UNL     1      -0.601   1.235  -0.889  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.206  -0.614   0.492  1.00  0.00           C  
HETATM    6 CL1  UNL     1      -1.175  -1.795  -0.842  1.00  0.00          CL  
HETATM    7  H1  UNL     1       2.262  -0.556  -1.487  1.00  0.00           H  
HETATM    8  H2  UNL     1       1.842   0.934   0.111  1.00  0.00           H  
HETATM    9  H3  UNL     1       1.435  -0.587   0.975  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.249   1.181   1.109  1.00  0.00           H  
HETATM   11  H5  UNL     1      -1.410   1.800  -0.713  1.00  0.00           H  
HETATM   12  H6  UNL     1      -2.242  -0.217   0.533  1.00  0.00           H  
HETATM   13  H7  UNL     1      -1.029  -1.144   1.433  1.00  0.00           H  
CONECT    1    2    7
CONECT    2    3    8    9
CONECT    3    4    5   10
CONECT    4   11
CONECT    5    6   12   13
END
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SMILES for HMDB0031334 (Glycerol alpha-monochlorohydrin)

OCC(O)CCl
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INCHI for HMDB0031334 (Glycerol alpha-monochlorohydrin)

InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC3H7ClO2
Average Molecular Weight110.539
Monoisotopic Molecular Weight110.013457175
IUPAC Name3-chloropropane-1,2-diol
Traditional Nameα chlorohydrin
CAS Registry Number96-24-2
SMILES
OCC(O)CCl
InChI Identifier
InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2
InChI KeySSZWWUDQMAHNAQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as chlorohydrins. These are alcohols substituted by a chlorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassHalohydrins
Sub ClassChlorohydrins
Direct ParentChlorohydrins
Alternative Parents
Substituents
  • Secondary alcohol
  • Chlorohydrin
  • 1,2-diol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Organochloride
  • Alkyl halide
  • Alkyl chloride
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point213.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility1000 mg/mL at 20 °CNot Available
LogP-0.760 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003397
KNApSAcK IDNot Available
Chemspider ID7018
KEGG Compound IDC18676
BioCyc IDCPD0-1953
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7290
PDB IDNot Available
ChEBI ID18721
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1188351
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Kluwe WM, Gupta BN, Lamb JC 4th: The comparative effects of 1,2-dibromo-3-chloropropane (DBCP) and its metabolites, 3-chloro-1,2-propaneoxide (epichlorohydrin), 3-chloro-1,2-propanediol (alphachlorohydrin), and oxalic acid, on the urogenital system of male rats. Toxicol Appl Pharmacol. 1983 Aug;70(1):67-86. [PubMed:6612740 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .