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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:20:47 UTC

Update Date

2021-09-26 22:51:44 UTC

HMDB ID

HMDB0244163

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,3-Dichloro-2-propanol

Description

1,3-Dichloro-2-propanol, also known as 1,3-dichlorohydrin or alpha,gamma-dichlorohydrin, 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 a significant number of articles have been published on 1,3-Dichloro-2-propanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,3-dichloro-2-propanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,3-Dichloro-2-propanol 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
1,3-DCP	ChEBI
1,3-Dichloro-1,3-dideoxyglycerol	ChEBI
1,3-Dichloro-2-hydroxypropane	ChEBI
1,3-Dichlorohydrin	ChEBI
1,3-Dichloroisopropanol	ChEBI
1,3-Dichloroisopropyl alcohol	ChEBI
2-Chloro-1-(chloromethyl)ethanol	ChEBI
alpha,gamma-Dichlorohydrin	ChEBI
alpha-Dichlorohydrin	ChEBI
Glycerol 1,3-dichlorohydrin	ChEBI
HOCH(CH2CL)2	ChEBI
Sym-dichloroisopropyl alcohol	ChEBI
Sym-glycerol dichlorohydrin	ChEBI
a,g-Dichlorohydrin	Generator
Α,γ-dichlorohydrin	Generator
a-Dichlorohydrin	Generator
Α-dichlorohydrin	Generator
1,3-Dichloropropan-2-ol	HMDB
1,3-dichloro-2-Propanol	ChEBI

Chemical Formula

C₃H₆Cl₂O

Average Molecular Weight

128.98

Monoisotopic Molecular Weight

127.9795702

IUPAC Name

1,3-dichloropropan-2-ol

Traditional Name

1,3-dichloro-2-propanol

CAS Registry Number

Not Available

SMILES

OC(CCl)CCl

InChI Identifier

InChI=1S/C3H6Cl2O/c4-1-3(6)2-5/h3,6H,1-2H2

InChI Key

DEWLEGDTCGBNGU-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.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Halohydrins

Sub Class

Chlorohydrins

Direct Parent

Chlorohydrins

Alternative Parents

Substituents

Secondary alcohol
Chlorohydrin
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organochloride
Alkyl halide
Alkyl chloride
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

secondary alcohol (CHEBI:18917 )
organochlorine compound (CHEBI:18917 )

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	0.71	ALOGPS
logP	0.87	ChemAxon
logS	-0.46	ALOGPS
pKa (Strongest Acidic)	13.58	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	26.62 m³·mol⁻¹	ChemAxon
Polarizability	11.17 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]+	125.937	30932474
DeepCCS	[M-H]-	123.869	30932474
DeepCCS	[M-2H]-	159.444	30932474
DeepCCS	[M+Na]+	134.159	30932474
AllCCS	[M+H]+	129.9	32859911
AllCCS	[M+H-H2O]+	125.7	32859911
AllCCS	[M+NH4]+	133.7	32859911
AllCCS	[M+Na]+	134.8	32859911
AllCCS	[M-H]-	137.6	32859911
AllCCS	[M+Na-2H]-	142.3	32859911
AllCCS	[M+HCOO]-	147.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,3-Dichloro-2-propanol	OC(CCl)CCl	1738.5	Standard polar	33892256
1,3-Dichloro-2-propanol	OC(CCl)CCl	877.7	Standard non polar	33892256
1,3-Dichloro-2-propanol	OC(CCl)CCl	904.9	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 - 1,3-Dichloro-2-propanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-002b-9100000000-66525e805ceb7f6a7873	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3-Dichloro-2-propanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3-Dichloro-2-propanol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3-Dichloro-2-propanol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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 - 1,3-Dichloro-2-propanol 10V, Positive-QTOF	splash10-004i-1900000000-c9cf52a5543fdd827c20	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dichloro-2-propanol 20V, Positive-QTOF	splash10-004i-3900000000-db728a8a8ded11788e07	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dichloro-2-propanol 40V, Positive-QTOF	splash10-03fr-9300000000-08ee96a66dd29cd29da0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dichloro-2-propanol 10V, Negative-QTOF	splash10-004i-1900000000-c52ad118bac146e3164f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dichloro-2-propanol 20V, Negative-QTOF	splash10-004l-9500000000-392f30c6d9d04cff7a9d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dichloro-2-propanol 40V, Negative-QTOF	splash10-0006-9100000000-b29b6a6aeb03e1f6d375	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dichloro-2-propanol 10V, Positive-QTOF	splash10-004i-1900000000-8d240b3544fd2476254e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dichloro-2-propanol 20V, Positive-QTOF	splash10-004i-1900000000-c636e74f00349ba35db1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dichloro-2-propanol 40V, Positive-QTOF	splash10-03di-9100000000-e72a28aa1a6589e1b76a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dichloro-2-propanol 10V, Negative-QTOF	splash10-004i-0900000000-d45aaa42fab4971e8dc5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dichloro-2-propanol 20V, Negative-QTOF	splash10-001i-9000000000-c2fa753da65a4bac80a1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dichloro-2-propanol 40V, Negative-QTOF	splash10-001i-9000000000-c2fa753da65a4bac80a1	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

21106535

KEGG Compound ID

C14399

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

1,3-Dichloropropan-2-ol

METLIN ID

Not Available

PubChem Compound

7289

PDB ID

Not Available

ChEBI ID

18917

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 1,3-Dichloro-2-propanol (HMDB0244163)

MOL for HMDB0244163 (1,3-Dichloro-2-propanol)

3D MOL for HMDB0244163 (1,3-Dichloro-2-propanol)

3D SDF for HMDB0244163 (1,3-Dichloro-2-propanol)

3D-SDF for HMDB0244163 (1,3-Dichloro-2-propanol)

PDB for HMDB0244163 (1,3-Dichloro-2-propanol)

3D PDB for HMDB0244163 (1,3-Dichloro-2-propanol)

SMILES for HMDB0244163 (1,3-Dichloro-2-propanol)

INCHI for HMDB0244163 (1,3-Dichloro-2-propanol)

Structure for HMDB0244163 (1,3-Dichloro-2-propanol)

3D Structure for HMDB0244163 (1,3-Dichloro-2-propanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra