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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:03:47 UTC
Update Date2021-09-26 22:57:51 UTC
HMDB IDHMDB0247910
Secondary Accession NumbersNone
Metabolite Identification
Common NameAcetochlor
DescriptionAcetochlor belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution. Based on a literature review a significant number of articles have been published on Acetochlor. This compound has been identified in human blood as reported by (PMID: 31557052 ). Acetochlor is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Acetochlor 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
Thumb
Synonyms
ValueSource
2-Chloro-2'-methyl-6-ethyl-N-ethoxymethylacetanilideChEBI
2-Chloro-N-(ethoxymethyl)-6'-ethyl-O-acetotoluidideChEBI
2-Chloro-N-(ethoxymethyl)-6'-ethylacet-O-toluidideChEBI
AcetochloreChEBI
Chemical FormulaC14H20ClNO2
Average Molecular Weight269.767
Monoisotopic Molecular Weight269.118256596
IUPAC Name2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide
Traditional Nameacetochlor
CAS Registry NumberNot Available
SMILES
CCOCN(C(=O)CCl)C1=C(C)C=CC=C1CC
InChI Identifier
InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
InChI KeyVTNQPKFIQCLBDU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentAnilides
Alternative Parents
Substituents
  • Anilide
  • Toluene
  • Tertiary carboxylic acid amide
  • Chloroacetamide
  • Carboxamide group
  • Carboxylic acid derivative
  • Alkyl chloride
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Alkyl halide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.17ALOGPS
logP3.5ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)16.6ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.54 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity74.08 m³·mol⁻¹ChemAxon
Polarizability29.17 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+162.61130932474
DeepCCS[M-H]-160.25330932474
DeepCCS[M-2H]-193.17630932474
DeepCCS[M+Na]+168.70530932474
AllCCS[M+H]+160.732859911
AllCCS[M+H-H2O]+157.232859911
AllCCS[M+NH4]+164.032859911
AllCCS[M+Na]+164.932859911
AllCCS[M-H]-164.232859911
AllCCS[M+Na-2H]-164.732859911
AllCCS[M+HCOO]-165.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AcetochlorCCOCN(C(=O)CCl)C1=C(C)C=CC=C1CC2771.4Standard polar33892256
AcetochlorCCOCN(C(=O)CCl)C1=C(C)C=CC=C1CC1870.8Standard non polar33892256
AcetochlorCCOCN(C(=O)CCl)C1=C(C)C=CC=C1CC1910.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Acetochlor GC-MS (Non-derivatized) - 70eV, Positivesplash10-003b-3920000000-c22ef10734da2c776f392021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acetochlor GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-059t-5920000000-8ace8993410d6a38b5b62014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetochlor 15V, Positive-QTOFsplash10-000i-0190000000-0a6f1d9cbc656de4d15b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetochlor 50V, Positive-QTOFsplash10-001i-0900000000-1637a3975e8ee851f8ea2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetochlor 30V, Positive-QTOFsplash10-08fs-2790000000-b1f32a3aac32fadd4eed2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetochlor 45V, Positive-QTOFsplash10-0a4i-0910000000-e12577305d2e58a006eb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetochlor 40V, Positive-QTOFsplash10-001j-0900000000-d00c2fc6c7d3fb7e76cb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetochlor 90V, Positive-QTOFsplash10-001i-0900000000-1ac28e432f1e04ac834a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetochlor 15V, Positive-QTOFsplash10-00di-0090000000-629bb42c37612561b4162021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetochlor 30V, Positive-QTOFsplash10-0002-0900000000-967beaa3abba534365532021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetochlor 10V, Positive-QTOFsplash10-00di-0190000000-1e163b7011316a3ef5642021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetochlor 20V, Positive-QTOFsplash10-006t-0960000000-0c15999088446e8f0b232021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetochlor 90V, Positive-QTOFsplash10-054n-9800000000-e4258e37539b6195fbf12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetochlor 30V, Positive-QTOFsplash10-08fs-2790000000-42d8886b94cdd920f7092021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetochlor 75V, Positive-QTOFsplash10-0a59-0900000000-b5f150c9e23b6ebdce642021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetochlor 90V, Positive-QTOFsplash10-0a59-1900000000-4e0c10479c20fed3e39f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetochlor 15V, Positive-QTOFsplash10-00di-1190000000-3a60715691daa10a2c722021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetochlor 90V, Positive-QTOFsplash10-001i-0900000000-bc7b062701444d65969d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetochlor 75V, Positive-QTOFsplash10-001j-0900000000-9e5efbd30c4dc4940a232021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetochlor 60V, Positive-QTOFsplash10-0002-0900000000-534ee582bcfce096fe672021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetochlor 75V, Positive-QTOFsplash10-001j-0900000000-de5b03fbfa9f4c5deffd2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetochlor 10V, Positive-QTOFsplash10-00di-0190000000-9cecf237e747e9bdcd342016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetochlor 20V, Positive-QTOFsplash10-0234-2970000000-b2728e1ae2900b7786e82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetochlor 40V, Positive-QTOFsplash10-015a-2900000000-c2b061cfbac496a2b5702016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetochlor 10V, Negative-QTOFsplash10-014i-2190000000-586c909a6aff3ca46e862016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetochlor 20V, Negative-QTOFsplash10-03k9-3960000000-42b469eab8f7c3f270ab2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetochlor 40V, Negative-QTOFsplash10-03e9-5920000000-071a15129e1c3e9494c82016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID1911
KEGG Compound IDC10925
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAcetochlor
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID2394
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1313671
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]