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 | InChI=1S/C3H6Cl2O/c4-1-3(6)2-5/h3,6H,1-2H2 |
---|
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 | |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
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 | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
---|
| GC-MS SpectraSpectrum 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 SpectraSpectrum 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 SpectraSpectrum 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 |
|
---|