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Showing metabocard for Chloropentafluoroethane (HMDB0031333)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:22 UTC
Update Date2022-03-07 02:52:55 UTC
HMDB IDHMDB0031333
Secondary Accession Numbers
  • HMDB31333
Metabolite Identification
Common NameChloropentafluoroethane
DescriptionChloropentafluoroethane, also known as E945 or arcton 115, belongs to the class of organic compounds known as chlorofluorocarbons. These are alkyhalide compounds that are composed only of chlorine, fluorine, and carbon atoms. Based on a literature review a small amount of articles have been published on Chloropentafluoroethane.
Structure
Data?1563862111
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031333 (Chloropentafluoroethane)


  Mrv0541 05061305532D          

  8  7  0  0  0  0            999 V2000
    0.8250   -0.8250    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   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    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
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
  8  2  1  0  0  0  0
M  END
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3D MOL for HMDB0031333 (Chloropentafluoroethane)

HMDB0031333
     RDKit          3D
Chloropentafluoroethane
  8  7  0  0  0  0  0  0  0  0999 V2000
   -1.2281    0.9894   -0.8664 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7688    0.0606    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -1.1708   -0.2926 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1358    0.4557    1.2855 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7354   -0.1278   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   -0.5450   -1.3156 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0768   -1.0448    0.9249 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6011    1.3826    0.2851 Cl  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
M  END
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3D SDF for HMDB0031333 (Chloropentafluoroethane)


  Mrv0541 05061305532D          

  8  7  0  0  0  0            999 V2000
    0.8250   -0.8250    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   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    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
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
  8  2  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031333

> <DATABASE_NAME>
hmdb

> <SMILES>
FC(F)(F)C(F)(F)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C2ClF5/c3-1(4,5)2(6,7)8

> <INCHI_KEY>
RFCAUADVODFSLZ-UHFFFAOYSA-N

> <FORMULA>
C2ClF5

> <MOLECULAR_WEIGHT>
154.466

> <EXACT_MASS>
153.960868732

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
6.861839332388766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-chloro-1,1,2,2,2-pentafluoroethane

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.2884040129999996

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
17.703999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloropentafluoroethane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031333 (Chloropentafluoroethane)

HMDB0031333
     RDKit          3D
Chloropentafluoroethane
  8  7  0  0  0  0  0  0  0  0999 V2000
   -1.2281    0.9894   -0.8664 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7688    0.0606    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -1.1708   -0.2926 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1358    0.4557    1.2855 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7354   -0.1278   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   -0.5450   -1.3156 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0768   -1.0448    0.9249 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6011    1.3826    0.2851 Cl  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
M  END
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PDB for HMDB0031333 (Chloropentafluoroethane)

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       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3 Cl   UNK     0       1.540  -3.080   0.000  0.00  0.00          Cl+0
HETATM    4  F   UNK     0       3.080  -1.540   0.000  0.00  0.00           F+0
HETATM    5  F   UNK     0       0.000  -1.540   0.000  0.00  0.00           F+0
HETATM    6  F   UNK     0       1.540   1.540   0.000  0.00  0.00           F+0
HETATM    7  F   UNK     0       3.080   0.000   0.000  0.00  0.00           F+0
HETATM    8  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
CONECT    1    2    3    4    5                                             
CONECT    2    1    6    7    8                                             
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    1                                                            
CONECT    6    2                                                            
CONECT    7    2                                                            
CONECT    8    2                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0031333 (Chloropentafluoroethane)

COMPND    HMDB0031333
HETATM    1  F1  UNL     1      -1.228   0.989  -0.866  1.00  0.00           F  
HETATM    2  C1  UNL     1      -0.769   0.061   0.024  1.00  0.00           C  
HETATM    3  F2  UNL     1      -1.333  -1.171  -0.293  1.00  0.00           F  
HETATM    4  F3  UNL     1      -1.136   0.456   1.286  1.00  0.00           F  
HETATM    5  C2  UNL     1       0.735  -0.128  -0.045  1.00  0.00           C  
HETATM    6  F4  UNL     1       1.053  -0.545  -1.316  1.00  0.00           F  
HETATM    7  F5  UNL     1       1.077  -1.045   0.925  1.00  0.00           F  
HETATM    8 CL1  UNL     1       1.601   1.383   0.285  1.00  0.00          CL  
CONECT    1    2
CONECT    2    3    4    5
CONECT    5    6    7    8
END
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SMILES for HMDB0031333 (Chloropentafluoroethane)

FC(F)(F)C(F)(F)Cl
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INCHI for HMDB0031333 (Chloropentafluoroethane)

InChI=1S/C2ClF5/c3-1(4,5)2(6,7)8
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View in JSmolView Stereo Labels
Synonyms
ValueSource
e945HMDB
(mono)ChloropentafluoroethaneHMDB
1-Chloro-1,1,2,2,2-pentafluoro-ethaneHMDB
1-Chloro-1,1,2,2,2-pentafluoroethaneHMDB
Arcton 115HMDB
CF3cf2CLHMDB
CFC 115HMDB
ChloropentafluoretanoHMDB
ChloropentafluorethaneHMDB
Chloropentafluoro-ethaneHMDB
ChloroperfluoroethaneHMDB
Freon 115HMDB
Genetron 115HMDB
Halocarbon 115HMDB
MonochloropentafluoroethaneHMDB
PentafluorochloroethaneHMDB
Pentafluoroethyl chlorideHMDB
Perfluoroethyl chlorideHMDB
Propellant 115HMDB
Refrigerant 115HMDB
Fluorocarbon 115HMDB
ChloropentafluoroethaneMeSH
Chemical FormulaC2ClF5
Average Molecular Weight154.466
Monoisotopic Molecular Weight153.960868732
IUPAC Name1-chloro-1,1,2,2,2-pentafluoroethane
Traditional Namechloropentafluoroethane
CAS Registry Number76-15-3
SMILES
FC(F)(F)C(F)(F)Cl
InChI Identifier
InChI=1S/C2ClF5/c3-1(4,5)2(6,7)8
InChI KeyRFCAUADVODFSLZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as chlorofluorocarbons. These are alkyhalide compounds that are composed only of chlorine, fluorine, and carbon atoms.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAlkyl halides
Sub ClassAlkyl chlorides
Direct ParentChlorofluorocarbons
Alternative Parents
Substituents
  • Chlorofluorocarbon
  • Hydrocarbon derivative
  • Organofluoride
  • Organochloride
  • Alkyl fluoride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-106 °CNot Available
Boiling Point-36.94 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility0.058 mg/mL at 25 °CNot Available
LogP2.468 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.46 g/LALOGPS
logP2.41ALOGPS
logP2.29ChemAxon
logS-2.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity17.7 m³·mol⁻¹ChemAxon
Polarizability6.86 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]+128.82130932474
DeepCCS[M-H]-126.59330932474
DeepCCS[M-2H]-162.36630932474
DeepCCS[M+Na]+137.05130932474
AllCCS[M+H]+132.232859911
AllCCS[M+H-H2O]+128.232859911
AllCCS[M+NH4]+136.032859911
AllCCS[M+Na]+137.132859911
AllCCS[M-H]-116.432859911
AllCCS[M+Na-2H]-119.532859911
AllCCS[M+HCOO]-122.932859911

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, 2022.3.94 minutes32390414
Predicted by Siyang on May 30, 202213.7345 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.3 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid218.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1445.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid589.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid235.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid454.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid303.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid559.7 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 Acid664.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)525.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1105.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid404.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1113.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid443.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid404.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate731.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA434.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water221.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ChloropentafluoroethaneFC(F)(F)C(F)(F)Cl438.9Standard polar33892256
ChloropentafluoroethaneFC(F)(F)C(F)(F)Cl288.0Standard non polar33892256
ChloropentafluoroethaneFC(F)(F)C(F)(F)Cl338.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Chloropentafluoroethane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fsi-4900000000-5cbeed6ca55f89fadfef2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Chloropentafluoroethane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Chloropentafluoroethane 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 - Chloropentafluoroethane 10V, Positive-QTOFsplash10-0udi-0900000000-3e04a73dfcba26507a492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloropentafluoroethane 20V, Positive-QTOFsplash10-0udi-0900000000-3e04a73dfcba26507a492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloropentafluoroethane 40V, Positive-QTOFsplash10-0udi-0900000000-3e04a73dfcba26507a492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloropentafluoroethane 10V, Negative-QTOFsplash10-0udi-0900000000-f70dc7e884a85ca319112016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloropentafluoroethane 20V, Negative-QTOFsplash10-0udi-0900000000-f70dc7e884a85ca319112016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloropentafluoroethane 40V, Negative-QTOFsplash10-0udi-0900000000-f70dc7e884a85ca319112016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloropentafluoroethane 10V, Positive-QTOFsplash10-0udi-0900000000-beeed8f0c08aab6163c92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloropentafluoroethane 20V, Positive-QTOFsplash10-0udi-0900000000-beeed8f0c08aab6163c92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloropentafluoroethane 40V, Positive-QTOFsplash10-0ue9-1900000000-6a69b2f40998f74b9cb92021-09-22Wishart LabView Spectrum
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 IDFDB003396
KNApSAcK IDNot Available
Chemspider ID6190
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkChloropentafluoroethane
METLIN IDNot Available
PubChem Compound6430
PDB IDNot Available
ChEBI ID598101
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1228961
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Terrill JB: Arterial venous blood levels of chloropentafluoroethane: inhalation versus oral exposures. Am Ind Hyg Assoc J. 1974 May;35(5):269-75. [PubMed:4831032 ]
  2. Fitzgerald RL, Fishel CE, Bush LL: Fatality due to recreational use of chlorodifluoromethane and chloropentafluoroethane. J Forensic Sci. 1993 Mar;38(2):477-83. [PubMed:8455004 ]
  3. d'Errico F, Nath R, Lamba M, Holland SK: A position-sensitive superheated emulsion chamber for three-dimensional photon dosimetry. Phys Med Biol. 1998 May;43(5):1147-58. [PubMed:9623646 ]
  4. Clayton JW Jr, Hood DB, Nick MS, Waritz RS: Inhalation studies on chloropentafluoroethane. Am Ind Hyg Assoc J. 1966 May-Jun;27(3):234-8. [PubMed:5961793 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .