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

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
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

$$$$
Download

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
PropertyValueSource
Water Solubility164 g/LALOGPS
logP0.47ALOGPS
logP0.56ChemAxon
logS0.24ALOGPS
pKa (Strongest Acidic)14.48ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity22.02 m³·mol⁻¹ChemAxon
Polarizability9.17 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]+122.87330932474
DeepCCS[M-H]-120.97730932474
DeepCCS[M-2H]-156.40130932474
DeepCCS[M+Na]+130.53930932474
AllCCS[M+H]+124.532859911
AllCCS[M+H-H2O]+120.232859911
AllCCS[M+NH4]+128.632859911
AllCCS[M+Na]+129.832859911
AllCCS[M-H]-139.232859911
AllCCS[M+Na-2H]-144.832859911
AllCCS[M+HCOO]-151.032859911

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. Predicted by Afia on May 17, 2022.2.18 minutes32390414
Predicted by Siyang on May 30, 202210.307 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.46 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid110.7 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1234.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid395.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid126.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid271.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid89.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid328.3 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 Acid415.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)192.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid743.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid241.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid964.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid282.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid315.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate542.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA354.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water147.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Chloro-1-propanolCC(Cl)CO1291.6Standard polar33892256
2-Chloro-1-propanolCC(Cl)CO672.5Standard non polar33892256
2-Chloro-1-propanolCC(Cl)CO722.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Chloro-1-propanol,1TMS,isomer #1CC(Cl)CO[Si](C)(C)C884.5Semi standard non polar33892256
2-Chloro-1-propanol,1TBDMS,isomer #1CC(Cl)CO[Si](C)(C)C(C)(C)C1093.4Semi standard non polar33892256
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.. .