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Showing metabocard for 1-Propanol, hexafluoro- (HMDB0244003)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:12:24 UTC
Update Date2021-09-26 22:51:26 UTC
HMDB IDHMDB0244003
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Propanol, hexafluoro-
Description1-Propanol, hexafluoro-, also known as hexafluoro-2-propanol, belongs to the class of organic compounds known as fluorohydrins. These are alcohols substituted by a fluorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups. Based on a literature review a significant number of articles have been published on 1-Propanol, hexafluoro-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-propanol, hexafluoro- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Propanol, hexafluoro- 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 HMDB0244003 (1-Propanol, hexafluoro-)

  Mrv1652309102123122D          

 10  9  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
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    1.8414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
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3D MOL for HMDB0244003 (1-Propanol, hexafluoro-)

HMDB0244003
     RDKit          3D
1-Propanol, hexafluoro-
 12 11  0  0  0  0  0  0  0  0999 V2000
    2.2047    0.1858    0.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345    0.4249   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616    0.2367   -1.6859 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    1.7673   -0.0804 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1111   -0.4331    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1458   -1.7492    0.1329 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267   -0.1764    1.7316 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5054   -0.0037   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959    1.2947    0.3745 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7424   -0.1197   -1.3636 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456   -0.7694    0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100   -0.6578    0.5561 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
  2  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  1 11  1  0
  8 12  1  0
M  END
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3D SDF for HMDB0244003 (1-Propanol, hexafluoro-)

  Mrv1652309102123122D          

 10  9  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
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    1.8414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244003

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(F)(F)C(F)(F)C(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C3H2F6O/c4-1(5)2(6,7)3(8,9)10/h1,10H

> <INCHI_KEY>
YEDDVXZFXSHDIB-UHFFFAOYSA-N

> <FORMULA>
C3H2F6O

> <MOLECULAR_WEIGHT>
168.038

> <EXACT_MASS>
168.000983662

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
7.705841193054017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,2,2,3,3-hexafluoropropan-1-ol

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
1.4965400873333334

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.951977082269906

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.487987947076792

> <JCHEM_PKA_STRONGEST_BASIC>
-7.396754071948611

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
18.0548

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,2,2,3,3-hexafluoropropan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0244003 (1-Propanol, hexafluoro-)

HMDB0244003
     RDKit          3D
1-Propanol, hexafluoro-
 12 11  0  0  0  0  0  0  0  0999 V2000
    2.2047    0.1858    0.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345    0.4249   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616    0.2367   -1.6859 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    1.7673   -0.0804 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1111   -0.4331    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1458   -1.7492    0.1329 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267   -0.1764    1.7316 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5054   -0.0037   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959    1.2947    0.3745 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7424   -0.1197   -1.3636 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456   -0.7694    0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100   -0.6578    0.5561 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
  2  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  1 11  1  0
  8 12  1  0
M  END
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PDB for HMDB0244003 (1-Propanol, hexafluoro-)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       1.540   0.000   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       3.080   2.667   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.850   4.001   0.000  0.00  0.00           O+0
HETATM    5  F   UNK     0       1.746   3.437   0.000  0.00  0.00           F+0
HETATM    6  F   UNK     0       4.414   1.897   0.000  0.00  0.00           F+0
HETATM    7  F   UNK     0       0.976   2.104   0.000  0.00  0.00           F+0
HETATM    8  F   UNK     0       3.644   0.564   0.000  0.00  0.00           F+0
HETATM    9  F   UNK     0       2.310  -1.334   0.000  0.00  0.00           F+0
HETATM   10  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
CONECT    1    2    9   10                                                  
CONECT    2    1    3    7    8                                             
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7    2                                                            
CONECT    8    2                                                            
CONECT    9    1                                                            
CONECT   10    1                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0244003 (1-Propanol, hexafluoro-)

COMPND    HMDB0244003
HETATM    1  O1  UNL     1       2.205   0.186   0.115  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.934   0.425  -0.319  1.00  0.00           C  
HETATM    3  F1  UNL     1       0.862   0.237  -1.686  1.00  0.00           F  
HETATM    4  F2  UNL     1       0.646   1.767  -0.080  1.00  0.00           F  
HETATM    5  C2  UNL     1      -0.111  -0.433   0.360  1.00  0.00           C  
HETATM    6  F3  UNL     1       0.146  -1.749   0.133  1.00  0.00           F  
HETATM    7  F4  UNL     1       0.027  -0.176   1.732  1.00  0.00           F  
HETATM    8  C3  UNL     1      -1.505  -0.004  -0.008  1.00  0.00           C  
HETATM    9  F5  UNL     1      -1.696   1.295   0.374  1.00  0.00           F  
HETATM   10  F6  UNL     1      -1.742  -0.120  -1.364  1.00  0.00           F  
HETATM   11  H1  UNL     1       2.446  -0.769   0.187  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.210  -0.658   0.556  1.00  0.00           H  
CONECT    1    2   11
CONECT    2    3    4    5
CONECT    5    6    7    8
CONECT    8    9   10   12
END
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SMILES for HMDB0244003 (1-Propanol, hexafluoro-)

OC(F)(F)C(F)(F)C(F)F
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INCHI for HMDB0244003 (1-Propanol, hexafluoro-)

InChI=1S/C3H2F6O/c4-1(5)2(6,7)3(8,9)10/h1,10H
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Synonyms
ValueSource
1,1,1,3,3,3-Hexafluoro-2-propanolHMDB
1,1,1,3,3,3-HexafluoroisopropanolHMDB
Hexafluoro-2-propanolHMDB
HexafluoroisopropanolHMDB
HexafluoropropanolHMDB
Chemical FormulaC3H2F6O
Average Molecular Weight168.038
Monoisotopic Molecular Weight168.000983662
IUPAC Name1,1,2,2,3,3-hexafluoropropan-1-ol
Traditional Name1,1,2,2,3,3-hexafluoropropan-1-ol
CAS Registry NumberNot Available
SMILES
OC(F)(F)C(F)(F)C(F)F
InChI Identifier
InChI=1S/C3H2F6O/c4-1(5)2(6,7)3(8,9)10/h1,10H
InChI KeyYEDDVXZFXSHDIB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fluorohydrins. These are alcohols substituted by a fluorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassHalohydrins
Sub ClassFluorohydrins
Direct ParentFluorohydrins
Alternative Parents
Substituents
  • Fluorohydrin
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organofluoride
  • Alkyl halide
  • Alkyl fluoride
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
Predicted Chromatographic Properties
Spectra
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 ID131035
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound148644
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 ]