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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:24:36 UTC

Update Date

2021-09-26 22:53:45 UTC

HMDB ID

HMDB0245328

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,2-Dichloro-1,1,1-trifluoroethane

Description

2,2-DICHLORO-1,1,1-TRIFLUOROETHANE, also known as 1,1-dichloro-2,2,2-trifluoroethane or 2,2-dctfe, belongs to the class of organic compounds known as organofluorides. Organofluorides are compounds containing a chemical bond between a carbon atom and a fluorine atom. Based on a literature review a significant number of articles have been published on 2,2-DICHLORO-1,1,1-TRIFLUOROETHANE. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,2-dichloro-1,1,1-trifluoroethane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,2-Dichloro-1,1,1-trifluoroethane 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,1-Dichloro-2,2,2-trifluoroethane	MeSH
2,2-DCTFE	MeSH
Freon 123	MeSH
Freon-123	MeSH
HCFC 123	MeSH
HCFC-123	MeSH

Chemical Formula

C₂HCl₂F₃

Average Molecular Weight

152.93

Monoisotopic Molecular Weight

151.9407399

IUPAC Name

2,2-dichloro-1,1,1-trifluoroethane

Traditional Name

2,2-dichloro-1,1,1-trifluoroethane

CAS Registry Number

Not Available

SMILES

FC(F)(F)C(Cl)Cl

InChI Identifier

InChI=1S/C2HCl2F3/c3-1(4)2(5,6)7/h1H

InChI Key

OHMHBGPWCHTMQE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organofluorides. Organofluorides are compounds containing a chemical bond between a carbon atom and a fluorine atom.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Organofluorides

Sub Class

Not Available

Direct Parent

Organofluorides

Alternative Parents

Substituents

Hydrocarbon derivative
Organofluoride
Organochloride
Alkyl halide
Alkyl fluoride
Alkyl chloride
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.49	ALOGPS
logP	2.46	ChemAxon
logS	-1.4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	21.82 m³·mol⁻¹	ChemAxon
Polarizability	8.72 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	126.52	30932474
DeepCCS	[M-H]-	124.255	30932474
DeepCCS	[M-2H]-	160.337	30932474
DeepCCS	[M+Na]+	135.141	30932474
AllCCS	[M+H]+	131.0	32859911
AllCCS	[M+H-H2O]+	126.9	32859911
AllCCS	[M+NH4]+	134.7	32859911
AllCCS	[M+Na]+	135.8	32859911
AllCCS	[M-H]-	123.3	32859911
AllCCS	[M+Na-2H]-	127.1	32859911
AllCCS	[M+HCOO]-	131.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,2-Dichloro-1,1,1-trifluoroethane	FC(F)(F)C(Cl)Cl	877.2	Standard polar	33892256
2,2-Dichloro-1,1,1-trifluoroethane	FC(F)(F)C(Cl)Cl	432.7	Standard non polar	33892256
2,2-Dichloro-1,1,1-trifluoroethane	FC(F)(F)C(Cl)Cl	490.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2-Dichloro-1,1,1-trifluoroethane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fsi-6900000000-b28b8d9c534cb7111c41	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2-Dichloro-1,1,1-trifluoroethane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2-Dichloro-1,1,1-trifluoroethane 10V, Positive-QTOF	splash10-0udi-0900000000-00f7743f74acbb3ebeed	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2-Dichloro-1,1,1-trifluoroethane 20V, Positive-QTOF	splash10-0udi-0900000000-930e1f45d28a12c2d3c8	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2-Dichloro-1,1,1-trifluoroethane 40V, Positive-QTOF	splash10-001i-0900000000-c54ca32a572d8e9f3b06	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2-Dichloro-1,1,1-trifluoroethane 10V, Negative-QTOF	splash10-0udi-0900000000-b59c2c3c522a42961a38	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2-Dichloro-1,1,1-trifluoroethane 20V, Negative-QTOF	splash10-0udi-0900000000-b59c2c3c522a42961a38	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2-Dichloro-1,1,1-trifluoroethane 40V, Negative-QTOF	splash10-0udi-0900000000-b59c2c3c522a42961a38	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2-Dichloro-1,1,1-trifluoroethane 10V, Positive-QTOF	splash10-0udi-0900000000-cee209afcb76f49f8b83	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2-Dichloro-1,1,1-trifluoroethane 20V, Positive-QTOF	splash10-0udi-0900000000-cee209afcb76f49f8b83	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2-Dichloro-1,1,1-trifluoroethane 40V, Positive-QTOF	splash10-001i-1900000000-ebada3b0876c6795a440	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2-Dichloro-1,1,1-trifluoroethane 10V, Negative-QTOF	splash10-0udi-0900000000-e936a247583c23bc1cea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2-Dichloro-1,1,1-trifluoroethane 20V, Negative-QTOF	splash10-0udi-0900000000-e936a247583c23bc1cea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2-Dichloro-1,1,1-trifluoroethane 40V, Negative-QTOF	splash10-0udi-0900000000-e936a247583c23bc1cea	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9016

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9385

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for 2,2-Dichloro-1,1,1-trifluoroethane (HMDB0245328)

MOL for HMDB0245328 (2,2-Dichloro-1,1,1-trifluoroethane)

3D MOL for HMDB0245328 (2,2-Dichloro-1,1,1-trifluoroethane)

3D SDF for HMDB0245328 (2,2-Dichloro-1,1,1-trifluoroethane)

3D-SDF for HMDB0245328 (2,2-Dichloro-1,1,1-trifluoroethane)

PDB for HMDB0245328 (2,2-Dichloro-1,1,1-trifluoroethane)

3D PDB for HMDB0245328 (2,2-Dichloro-1,1,1-trifluoroethane)

SMILES for HMDB0245328 (2,2-Dichloro-1,1,1-trifluoroethane)

INCHI for HMDB0245328 (2,2-Dichloro-1,1,1-trifluoroethane)

Structure for HMDB0245328 (2,2-Dichloro-1,1,1-trifluoroethane)

3D Structure for HMDB0245328 (2,2-Dichloro-1,1,1-trifluoroethane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra