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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:13:16 UTC

Update Date

2021-09-26 22:51:28 UTC

HMDB ID

HMDB0244019

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,1-Dichloroacetone

Description

1,1-Dichloroacetone belongs to the class of organic compounds known as alpha-chloroketones. These are organic compounds contaning a chlorine atom attached to the alpha carbon atom relative to C=O group. Based on a literature review a significant number of articles have been published on 1,1-Dichloroacetone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,1-dichloroacetone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,1-Dichloroacetone 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-propanone	HMDB
1,1-Dichloropropanone	HMDB
1,1-Dichloroacetone	MeSH

Chemical Formula

C₃H₄Cl₂O

Average Molecular Weight

126.96

Monoisotopic Molecular Weight

125.9639201

IUPAC Name

1,1-dichloropropan-2-one

Traditional Name

1,1-dichloropropanone

CAS Registry Number

Not Available

SMILES

CC(=O)C(Cl)Cl

InChI Identifier

InChI=1S/C3H4Cl2O/c1-2(6)3(4)5/h3H,1H3

InChI Key

CSVFWMMPUJDVKH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha-chloroketones. These are organic compounds contaning a chlorine atom attached to the alpha carbon atom relative to C=O group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alpha-chloroketones

Alternative Parents

Substituents

Alpha-chloroketone
Organic oxide
Hydrocarbon derivative
Organochloride
Organohalogen compound
Alkyl halide
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)

Source

Exogenous

Exogenous (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	0.98	ALOGPS
logP	1.39	ChemAxon
logS	-0.97	ALOGPS
pKa (Strongest Acidic)	15.03	ChemAxon
pKa (Strongest Basic)	-8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	26.17 m³·mol⁻¹	ChemAxon
Polarizability	10.42 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]+	124.511	30932474
DeepCCS	[M-H]-	122.411	30932474
DeepCCS	[M-2H]-	158.281	30932474
DeepCCS	[M+Na]+	132.979	30932474
AllCCS	[M+H]+	128.0	32859911
AllCCS	[M+H-H2O]+	123.8	32859911
AllCCS	[M+NH4]+	131.9	32859911
AllCCS	[M+Na]+	133.0	32859911
AllCCS	[M-H]-	134.7	32859911
AllCCS	[M+Na-2H]-	139.4	32859911
AllCCS	[M+HCOO]-	144.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,1-Dichloroacetone	CC(=O)C(Cl)Cl	1286.9	Standard polar	33892256
1,1-Dichloroacetone	CC(=O)C(Cl)Cl	699.3	Standard non polar	33892256
1,1-Dichloroacetone	CC(=O)C(Cl)Cl	775.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,1-Dichloroacetone,1TMS,isomer #1	CC(O[Si](C)(C)C)=C(Cl)Cl	1060.5	Semi standard non polar	33892256
1,1-Dichloroacetone,1TMS,isomer #1	CC(O[Si](C)(C)C)=C(Cl)Cl	964.1	Standard non polar	33892256
1,1-Dichloroacetone,1TMS,isomer #1	CC(O[Si](C)(C)C)=C(Cl)Cl	1105.9	Standard polar	33892256
1,1-Dichloroacetone,1TMS,isomer #2	C=C(O[Si](C)(C)C)C(Cl)Cl	969.2	Semi standard non polar	33892256
1,1-Dichloroacetone,1TMS,isomer #2	C=C(O[Si](C)(C)C)C(Cl)Cl	978.2	Standard non polar	33892256
1,1-Dichloroacetone,1TMS,isomer #2	C=C(O[Si](C)(C)C)C(Cl)Cl	1216.8	Standard polar	33892256
1,1-Dichloroacetone,1TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C(Cl)Cl	1266.7	Semi standard non polar	33892256
1,1-Dichloroacetone,1TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C(Cl)Cl	1171.1	Standard non polar	33892256
1,1-Dichloroacetone,1TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C(Cl)Cl	1312.6	Standard polar	33892256
1,1-Dichloroacetone,1TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C(Cl)Cl	1189.2	Semi standard non polar	33892256
1,1-Dichloroacetone,1TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C(Cl)Cl	1175.5	Standard non polar	33892256
1,1-Dichloroacetone,1TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C(Cl)Cl	1402.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1-Dichloroacetone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-d20e91719cb36fb9ba04	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1-Dichloroacetone 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 - 1,1-Dichloroacetone 10V, Positive-QTOF	splash10-004i-1900000000-cf1e4085a59183da9516	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dichloroacetone 20V, Positive-QTOF	splash10-004i-0900000000-65783f7807bea3f2241d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dichloroacetone 40V, Positive-QTOF	splash10-0a4l-5900000000-5e1216be6a65dbb6e512	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dichloroacetone 10V, Negative-QTOF	splash10-00di-0900000000-a1937bb54f768d067c87	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dichloroacetone 20V, Negative-QTOF	splash10-00di-1900000000-b415bbce4b20b8e613be	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dichloroacetone 40V, Negative-QTOF	splash10-00di-3900000000-7e190f3aa5ef52aa391e	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dichloroacetone 10V, Positive-QTOF	splash10-004i-0900000000-fda31e473071068ba347	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dichloroacetone 20V, Positive-QTOF	splash10-0059-8900000000-e64a8b27bee47a3e8a39	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dichloroacetone 40V, Positive-QTOF	splash10-001l-9000000000-c20623818e311c9e42b7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dichloroacetone 10V, Negative-QTOF	splash10-00di-0900000000-67bb4f0275b613e72df6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dichloroacetone 20V, Negative-QTOF	splash10-00di-0900000000-67bb4f0275b613e72df6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dichloroacetone 40V, Negative-QTOF	splash10-006x-9700000000-faa4cb4ceae04a6d6d03	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

21106512

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10567

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 1,1-Dichloroacetone (HMDB0244019)

MOL for HMDB0244019 (1,1-Dichloroacetone)

3D MOL for HMDB0244019 (1,1-Dichloroacetone)

3D SDF for HMDB0244019 (1,1-Dichloroacetone)

3D-SDF for HMDB0244019 (1,1-Dichloroacetone)

PDB for HMDB0244019 (1,1-Dichloroacetone)

3D PDB for HMDB0244019 (1,1-Dichloroacetone)

SMILES for HMDB0244019 (1,1-Dichloroacetone)

INCHI for HMDB0244019 (1,1-Dichloroacetone)

Structure for HMDB0244019 (1,1-Dichloroacetone)

3D Structure for HMDB0244019 (1,1-Dichloroacetone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra