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Showing metabocard for 2-Chloro-1-propanol (HMDB0031335)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:23 UTC
Update Date2023-02-21 17:20:25 UTC
HMDB IDHMDB0031335
Secondary Accession Numbers
  • HMDB31335
Metabolite Identification
Common Name2-Chloro-1-propanol
Description2-Chloro-1-propanol, also known as propylene chlorohydrin, 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 2-Chloro-1-propanol.
Structure
Data?1677000025
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031335 (2-Chloro-1-propanol)

  Mrv0541 02241215022D          

  5  4  0  0  0  0            999 V2000
   -0.7022    0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    0.8258    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022   -0.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
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3D MOL for HMDB0031335 (2-Chloro-1-propanol)

HMDB0031335
     RDKit          3D
2-Chloro-1-propanol
 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2557   -0.1828   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426    0.5104    0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255    2.2680    0.1978 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305    0.1034   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4952   -1.2349    0.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676   -0.9917   -0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9668   -0.6451    0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852    0.5358   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014    0.2980    1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9761    0.7676    0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3131    0.3129   -1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7298   -1.7415    0.4658 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
  5 12  1  0
M  END
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3D SDF for HMDB0031335 (2-Chloro-1-propanol)

  Mrv0541 02241215022D          

  5  4  0  0  0  0            999 V2000
   -0.7022    0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    0.8258    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022   -0.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031335

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(Cl)CO

> <INCHI_IDENTIFIER>
InChI=1S/C3H7ClO/c1-3(4)2-5/h3,5H,2H2,1H3

> <INCHI_KEY>
VZIQXGLTRZLBEX-UHFFFAOYSA-N

> <FORMULA>
C3H7ClO

> <MOLECULAR_WEIGHT>
94.54

> <EXACT_MASS>
94.018542553

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.168960328571954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chloropropan-1-ol

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
0.5624878

> <ALOGPS_LOGS>
0.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.481760421258656

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0254779917414645

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
22.0234

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-1-propanol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031335 (2-Chloro-1-propanol)

HMDB0031335
     RDKit          3D
2-Chloro-1-propanol
 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2557   -0.1828   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426    0.5104    0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255    2.2680    0.1978 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305    0.1034   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4952   -1.2349    0.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676   -0.9917   -0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9668   -0.6451    0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852    0.5358   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014    0.2980    1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9761    0.7676    0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3131    0.3129   -1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7298   -1.7415    0.4658 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
  5 12  1  0
M  END
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PDB for HMDB0031335 (2-Chloro-1-propanol)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.311   1.541   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.078   0.770   0.000  0.00  0.00           C+0
HETATM    3 Cl   UNK     0       1.311   1.541   0.000  0.00  0.00          Cl+0
HETATM    4  C   UNK     0       0.078  -0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.311  -1.541   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0031335 (2-Chloro-1-propanol)

COMPND    HMDB0031335
HETATM    1  C1  UNL     1       1.256  -0.183  -0.301  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.143   0.510   0.382  1.00  0.00           C  
HETATM    3 CL1  UNL     1       0.325   2.268   0.198  1.00  0.00          CL  
HETATM    4  C3  UNL     1      -1.230   0.103  -0.089  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.495  -1.235   0.087  1.00  0.00           O  
HETATM    6  H1  UNL     1       0.968  -0.992  -0.990  1.00  0.00           H  
HETATM    7  H2  UNL     1       1.967  -0.645   0.437  1.00  0.00           H  
HETATM    8  H3  UNL     1       1.885   0.536  -0.882  1.00  0.00           H  
HETATM    9  H4  UNL     1       0.201   0.298   1.485  1.00  0.00           H  
HETATM   10  H5  UNL     1      -1.976   0.768   0.395  1.00  0.00           H  
HETATM   11  H6  UNL     1      -1.313   0.313  -1.189  1.00  0.00           H  
HETATM   12  H7  UNL     1      -0.730  -1.741   0.466  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    4    9
CONECT    4    5   10   11
CONECT    5   12
END
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SMILES for HMDB0031335 (2-Chloro-1-propanol)

CC(Cl)CO
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INCHI for HMDB0031335 (2-Chloro-1-propanol)

InChI=1S/C3H7ClO/c1-3(4)2-5/h3,5H,2H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
beta-Chloropropyl alcoholHMDB
Propylene chlorohydrinHMDB
PropylenechlorohydrinHMDB
2-Chloro-1-propanolMeSH
Chemical FormulaC3H7ClO
Average Molecular Weight94.54
Monoisotopic Molecular Weight94.018542553
IUPAC Name2-chloropropan-1-ol
Traditional Name2-chloro-1-propanol
CAS Registry Number78-89-7
SMILES
CC(Cl)CO
InChI Identifier
InChI=1S/C3H7ClO/c1-3(4)2-5/h3,5H,2H2,1H3
InChI KeyVZIQXGLTRZLBEX-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
  • Chlorohydrin
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Organochloride
  • Alkyl halide
  • Alkyl chloride
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point< 25 °CNot Available
Boiling Point133.50 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility138200 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.268 (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 IDFDB003399
KNApSAcK IDNot Available
Chemspider ID21159403
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6566
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1352591
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .