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Record Information |
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Version | 2.0 |
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Created at | 2020-11-23 19:38:47 UTC |
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Updated at | 2021-08-12 19:51:57 UTC |
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NP-MRD ID | NP0002722 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4-Chlorophenylacetate |
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Provided By | BMRB |
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Description | 4-Chlorophenylacetic acid, also known as (p-chlorophenyl)acetate or 4-chlorobenzeneacetate, belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety. 4-Chlorophenylacetic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. 4-Chlorophenylacetate is found in Apis cerana. It was first documented in 1978 (PMID: 637537). Based on a literature review a significant number of articles have been published on 4-Chlorophenylacetic acid (PMID: 17984079) (PMID: 3994362) (PMID: 6240395) (PMID: 7076135). |
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Structure | InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11) |
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Synonyms | Value | Source |
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(p-Chlorophenyl)acetic acid | ChEBI | 4-Chlorobenzeneacetic acid | ChEBI | p-Chlorophenylacetic acid | ChEBI | (p-Chlorophenyl)acetate | Generator | 4-Chlorobenzeneacetate | Generator | p-Chlorophenylacetate | Generator | 4-Chlorophenylacetate | Generator | 4-Chlorophenylacetic acid, potassium salt | HMDB | 4-Chlorophenylacetic acid, sodium salt | HMDB |
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Chemical Formula | C8H7ClO2 |
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Average Mass | 170.5930 Da |
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Monoisotopic Mass | 170.01346 Da |
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IUPAC Name | 2-(4-chlorophenyl)acetic acid |
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Traditional Name | (4-chlorophenyl)acetic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)CC1=CC=C(Cl)C=C1 |
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InChI Identifier | InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11) |
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InChI Key | CDPKJZJVTHSESZ-UHFFFAOYSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, experimental) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Halobenzenes |
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Direct Parent | Chlorobenzenes |
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Alternative Parents | Not Available |
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Substituents | Not Available |
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental 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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Predicted Properties | |
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External Links |
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HMDB ID | HMDB0246401 |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FoodDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 15093 |
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KEGG Compound ID | C03077 |
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BioCyc ID | CPD-1786 |
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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 | 15880 |
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PDB ID | Not Available |
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ChEBI ID | 30749 |
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Good Scents ID | Not Available |
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References |
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General References | - Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
- Subba-Rao RV, Alexander M: Bacterial and fungal cometabolism of 1,1,1-trichloro-2,2-bis(4-chlorophenyl)ethane (DDT) and its breakdown products. Appl Environ Microbiol. 1985 Mar;49(3):509-16. doi: 10.1128/aem.49.3.509-516.1985. [PubMed:3994362 ]
- Loo YH, Rabe A, Potempska A, Wang P, Fersko R, Wisniewski HM: Experimental maternal phenylketonuria: an examination of two animal models. Dev Neurosci. 1983-1984;6(4-5):227-34. doi: 10.1159/000112349. [PubMed:6240395 ]
- Francis AJ, Spanggord RJ, Ouchi GI, Bohonos N: Cometabolism of DDT analogs by a Pseudomonas sp. Appl Environ Microbiol. 1978 Feb;35(2):364-7. doi: 10.1128/aem.35.2.364-367.1978. [PubMed:637537 ]
- Markus A, Klages U, Lingens F: [Microbial degradation and 4-chlorophenylacetic acid. Chemical synthesis of 3-chloro-4-hydroxy-, 4-chloro-3-hydroxy- and 4-chloro-2-hydroxyphenylacetic acid (author's transl)]. Hoppe Seylers Z Physiol Chem. 1982 Apr;363(4):431-7. [PubMed:7076135 ]
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