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Showing NP-Card for 4-Chlorophenoxyacetic acid (NP0002827)

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Record Information
Version1.0
Created at2020-11-23 19:41:26 UTC
Updated at2024-04-19 09:49:48 UTC
NP-MRD IDNP0002827
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Chlorophenoxyacetic acid
Provided ByBMRBBMRB logo
Description(4-Chlorophenoxy)acetic acid is also known as 4-CPA or 4-chlorphenoxyessigsaeure. It was first documented in 2001 (PMID: 11523589). Based on a literature review very few articles have been published on (4-chlorophenoxy)acetic acid (PMID: 17984079) (PMID: 17215075).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0002827 (4-Chlorophenoxyacetic acid)

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3D MOL for NP0002827 (4-Chlorophenoxyacetic acid)

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3D SDF for NP0002827 (4-Chlorophenoxyacetic acid)

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3D-SDF for NP0002827 (4-Chlorophenoxyacetic acid)

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PDB for NP0002827 (4-Chlorophenoxyacetic acid)

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3D PDB for NP0002827 (4-Chlorophenoxyacetic acid)

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SMILES for NP0002827 (4-Chlorophenoxyacetic acid)

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INCHI for NP0002827 (4-Chlorophenoxyacetic acid)

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View in JSmol
Synonyms
ValueSource
(p-Chlorophenoxy)acetic acidChEBI
4-ChlorophenoxyacetateChEBI
4-Chlorophenoxyacetic acidChEBI
4-ChlorphenoxyessigsaeureChEBI
4-CPAChEBI
Para-chlorophenoxyacetic acidChEBI
(p-Chlorophenoxy)acetateGenerator
Para-chlorophenoxyacetateGenerator
(4-Chlorophenoxy)acetateGenerator
4-Chlorophenoxyacetic acid, sodium saltMeSH
4-Chlorophenoxyacetic acid, ammonium saltMeSH
4-Chlorophenoxyacetic acid, potassium saltMeSH
P-Chlorophenoxyacetic acidMeSH
Chemical FormulaC8H7ClO3
Average Mass186.5900 Da
Monoisotopic Mass186.00837 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILESNot Available
InChI Identifier
InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
InChI KeySODPIMGUZLOIPE-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR[1H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduNot AvailableNot Available2023-07-25View Spectrum
1D NMR[1H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduNot AvailableNot Available2023-07-25View Spectrum
Predicted Spectra
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Chemical Shift Submissions
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Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as chlorophenoxyacetates. These are compounds containing a phenoxyacetate that carries one or more chlorine atoms on the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenoxyacetic acid derivatives
Direct ParentChlorophenoxyacetates
Alternative Parents
Substituents
  • Chlorophenoxyacetate
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Carboxylic acid derivative
  • Carboxylic acid
  • Ether
  • Monocarboxylic acid or derivatives
  • Organooxygen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Organochloride
  • Hydrocarbon derivative
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted PropertiesNot Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID24438
KEGG Compound IDC07088
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link4-Chlorophenoxyacetic_acid
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID1808
Good Scents IDNot Available
References
General References
  1. 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 ]
  2. Aliciguzel Y, Ozdem S, Demir AY, Unal F, Kumbul D, Ozdem SS, Perry G, Smith MA: Effect of the herbicide 4-CPA on human erythrocyte antioxidant enzymes in vitro. Redox Rep. 2001;6(3):153-4. doi: 10.1179/135100001101536256. [PubMed:11523589 ]
  3. Sidell N, Kirma N, Morgan ET, Nair H, Tekmal RR: Inhibition of estrogen-induced mammary tumor formation in MMTV-aromatase transgenic mice by 4-chlorophenylacetate. Cancer Lett. 2007 Jun 28;251(2):302-10. doi: 10.1016/j.canlet.2006.11.031. Epub 2007 Jan 9. [PubMed:17215075 ]