Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 07:32:32 UTC |
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Update Date | 2021-09-26 23:02:00 UTC |
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HMDB ID | HMDB0250512 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)- |
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Description | 1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)-, also known as 5-chloro-N-[1-(dimethylcarbamoyl)-1-hydroxy-3-phenylpropan-2-yl]-1H-indole-2-carboximidate, belongs to the class of organic compounds known as indolecarboxamides and derivatives. Indolecarboxamides and derivatives are compounds containing a carboxamide group attached to an indole. Based on a literature review very few articles have been published on 1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1h-indole-2-carboxamide, 5-chloro-n-((1s,2r)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)- 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. |
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Structure | CN(C)C(=O)C(O)C(CC1=CC=CC=C1)NC(=O)C1=CC2=C(N1)C=CC(Cl)=C2 InChI=1S/C21H22ClN3O3/c1-25(2)21(28)19(26)17(10-13-6-4-3-5-7-13)24-20(27)18-12-14-11-15(22)8-9-16(14)23-18/h3-9,11-12,17,19,23,26H,10H2,1-2H3,(H,24,27) |
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Synonyms | Value | Source |
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5-Chloro-N-[1-(dimethylcarbamoyl)-1-hydroxy-3-phenylpropan-2-yl]-1H-indole-2-carboximidate | HMDB | 5-Chloro-N-(3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)-1H-indole-2-carboxamide | HMDB |
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Chemical Formula | C21H22ClN3O3 |
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Average Molecular Weight | 399.88 |
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Monoisotopic Molecular Weight | 399.1349693 |
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IUPAC Name | 3-[(5-chloro-1H-indol-2-yl)formamido]-2-hydroxy-N,N-dimethyl-4-phenylbutanamide |
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Traditional Name | 3-[(5-chloro-1H-indol-2-yl)formamido]-2-hydroxy-N,N-dimethyl-4-phenylbutanamide |
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CAS Registry Number | Not Available |
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SMILES | CN(C)C(=O)C(O)C(CC1=CC=CC=C1)NC(=O)C1=CC2=C(N1)C=CC(Cl)=C2 |
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InChI Identifier | InChI=1S/C21H22ClN3O3/c1-25(2)21(28)19(26)17(10-13-6-4-3-5-7-13)24-20(27)18-12-14-11-15(22)8-9-16(14)23-18/h3-9,11-12,17,19,23,26H,10H2,1-2H3,(H,24,27) |
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InChI Key | HINJNZFCMLSBCI-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as indolecarboxamides and derivatives. Indolecarboxamides and derivatives are compounds containing a carboxamide group attached to an indole. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Indoles and derivatives |
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Sub Class | Indolecarboxylic acids and derivatives |
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Direct Parent | Indolecarboxamides and derivatives |
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Alternative Parents | |
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Substituents | - Indolecarboxamide derivative
- Beta amino acid or derivatives
- Amphetamine or derivatives
- Indole
- 2-heteroaryl carboxamide
- Pyrrole-2-carboxamide
- Pyrrole-2-carboxylic acid or derivatives
- Aryl chloride
- Aryl halide
- Monocyclic benzene moiety
- N-acyl-amine
- Benzenoid
- Monosaccharide
- Substituted pyrrole
- Pyrrole
- Tertiary carboxylic acid amide
- Heteroaromatic compound
- Carboxamide group
- Secondary carboxylic acid amide
- Secondary alcohol
- Carboxylic acid derivative
- Azacycle
- Organooxygen compound
- Organic nitrogen compound
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organonitrogen compound
- Organohalogen compound
- Organochloride
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)-,2TMS,isomer #1 | CN(C)C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C1=CC2=CC(Cl)=CC=C2[NH]1)[Si](C)(C)C | 3265.8 | Semi standard non polar | 33892256 | 1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)-,2TMS,isomer #1 | CN(C)C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C1=CC2=CC(Cl)=CC=C2[NH]1)[Si](C)(C)C | 3164.0 | Standard non polar | 33892256 | 1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)-,2TMS,isomer #1 | CN(C)C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C1=CC2=CC(Cl)=CC=C2[NH]1)[Si](C)(C)C | 3904.2 | Standard polar | 33892256 | 1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)-,2TMS,isomer #2 | CN(C)C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)C1=CC2=CC(Cl)=CC=C2N1[Si](C)(C)C | 3237.2 | Semi standard non polar | 33892256 | 1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)-,2TMS,isomer #2 | CN(C)C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)C1=CC2=CC(Cl)=CC=C2N1[Si](C)(C)C | 3161.9 | Standard non polar | 33892256 | 1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)-,2TMS,isomer #2 | CN(C)C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)C1=CC2=CC(Cl)=CC=C2N1[Si](C)(C)C | 3848.5 | Standard polar | 33892256 | 1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)-,2TMS,isomer #3 | CN(C)C(=O)C(O)C(CC1=CC=CC=C1)N(C(=O)C1=CC2=CC(Cl)=CC=C2N1[Si](C)(C)C)[Si](C)(C)C | 3313.6 | Semi standard non polar | 33892256 | 1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)-,2TMS,isomer #3 | CN(C)C(=O)C(O)C(CC1=CC=CC=C1)N(C(=O)C1=CC2=CC(Cl)=CC=C2N1[Si](C)(C)C)[Si](C)(C)C | 3098.8 | Standard non polar | 33892256 | 1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)-,2TMS,isomer #3 | CN(C)C(=O)C(O)C(CC1=CC=CC=C1)N(C(=O)C1=CC2=CC(Cl)=CC=C2N1[Si](C)(C)C)[Si](C)(C)C | 3966.2 | Standard polar | 33892256 | 1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)-,3TMS,isomer #1 | CN(C)C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C1=CC2=CC(Cl)=CC=C2N1[Si](C)(C)C)[Si](C)(C)C | 3292.4 | Semi standard non polar | 33892256 | 1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)-,3TMS,isomer #1 | CN(C)C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C1=CC2=CC(Cl)=CC=C2N1[Si](C)(C)C)[Si](C)(C)C | 3130.8 | Standard non polar | 33892256 | 1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)-,3TMS,isomer #1 | CN(C)C(=O)C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C1=CC2=CC(Cl)=CC=C2N1[Si](C)(C)C)[Si](C)(C)C | 3645.2 | Standard polar | 33892256 | 1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)-,2TBDMS,isomer #1 | CN(C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C1=CC2=CC(Cl)=CC=C2[NH]1)[Si](C)(C)C(C)(C)C | 3677.5 | Semi standard non polar | 33892256 | 1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)-,2TBDMS,isomer #1 | CN(C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C1=CC2=CC(Cl)=CC=C2[NH]1)[Si](C)(C)C(C)(C)C | 3536.5 | Standard non polar | 33892256 | 1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)-,2TBDMS,isomer #1 | CN(C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C1=CC2=CC(Cl)=CC=C2[NH]1)[Si](C)(C)C(C)(C)C | 4025.9 | Standard polar | 33892256 | 1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)-,2TBDMS,isomer #2 | CN(C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)NC(=O)C1=CC2=CC(Cl)=CC=C2N1[Si](C)(C)C(C)(C)C | 3606.6 | Semi standard non polar | 33892256 | 1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)-,2TBDMS,isomer #2 | CN(C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)NC(=O)C1=CC2=CC(Cl)=CC=C2N1[Si](C)(C)C(C)(C)C | 3542.0 | Standard non polar | 33892256 | 1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)-,2TBDMS,isomer #2 | CN(C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)NC(=O)C1=CC2=CC(Cl)=CC=C2N1[Si](C)(C)C(C)(C)C | 3968.6 | Standard polar | 33892256 | 1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)-,2TBDMS,isomer #3 | CN(C)C(=O)C(O)C(CC1=CC=CC=C1)N(C(=O)C1=CC2=CC(Cl)=CC=C2N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3686.3 | Semi standard non polar | 33892256 | 1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)-,2TBDMS,isomer #3 | CN(C)C(=O)C(O)C(CC1=CC=CC=C1)N(C(=O)C1=CC2=CC(Cl)=CC=C2N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3411.8 | Standard non polar | 33892256 | 1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)-,2TBDMS,isomer #3 | CN(C)C(=O)C(O)C(CC1=CC=CC=C1)N(C(=O)C1=CC2=CC(Cl)=CC=C2N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 4043.5 | Standard polar | 33892256 | 1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)-,3TBDMS,isomer #1 | CN(C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C1=CC2=CC(Cl)=CC=C2N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3821.2 | Semi standard non polar | 33892256 | 1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)-,3TBDMS,isomer #1 | CN(C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C1=CC2=CC(Cl)=CC=C2N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3635.6 | Standard non polar | 33892256 | 1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)-,3TBDMS,isomer #1 | CN(C)C(=O)C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C1=CC2=CC(Cl)=CC=C2N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3834.4 | Standard polar | 33892256 |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)- GC-MS (Non-derivatized) - 70eV, Positive | splash10-00fu-9222000000-27edf237c278b9912584 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)- GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)- GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)- GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)- GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)- GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)- GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)- GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)- 10V, Positive-QTOF | splash10-0udi-1101900000-923e1595603c30b4cadf | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)- 20V, Positive-QTOF | splash10-00ba-9834100000-03ceb32b680f06497d76 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)- 40V, Positive-QTOF | splash10-00fu-7900000000-0bc7a8e8e5b920144a32 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)- 10V, Negative-QTOF | splash10-0002-1019000000-85bee9bffb3fa8fd529e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)- 20V, Negative-QTOF | splash10-000t-9458000000-626c903cabfcdd6d8d9b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-Indole-2-carboxamide, 5-chloro-N-((1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)- 40V, Negative-QTOF | splash10-0udi-6900000000-d0ac0e829a49952248f6 | 2021-10-12 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 30922974 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 69621061 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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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 ]
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