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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:20 UTC
Update Date2022-03-07 02:53:06 UTC
HMDB IDHMDB0031766
Secondary Accession Numbers
  • HMDB31766
Metabolite Identification
Common NameAlachlor
DescriptionAlachlor, also known as alatox or lasso, 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 very few articles have been published on Alachlor.
Structure
Data?1563862167
Synonyms
ValueSource
2-Chloro-2',6'-diethyl-N-(methoxymethyl)acetanilideChEBI
AlachloreChEBI
Chloressigsaeure-N-(methoxymethyl)-2,6-diaethylanilidChEBI
2-Chloro-2',6'-diethyl-N-(methoxymethyl)-acetanildeHMDB
2-Chloro-2',6'-diethyl-N-(methoxymethyl)-acetanilideHMDB
2-Chloro-N-(2,6-diethyl)phenyl-N-methoxymethylacetamideHMDB
2-Chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamideHMDB
2-Chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide, 9ciHMDB
Alachlor (pesticides mixture)HMDB
Alachlor technicalHMDB
Alachlor technical (90% or more)HMDB
Alachlor-atrazineHMDB
AlaganHMDB
AlanexHMDB
AlanoxHMDB
AlapazHMDB
AlatoxHMDB
Alatox 480HMDB
AlazineHMDB
AlochlorHMDB
alpha-Chloro-2',6'-diethyl-N-methoxymethylacetanilideHMDB
BulletHMDB
ChimiclorHMDB
LasagrinHMDB
LassoHMDB
Lasso micro-techHMDB
LAZOHMDB
MetachlorHMDB
MethachlorHMDB
N-(Methoxymethyl)-2,6-diethylchloroacetanilideHMDB
NitalaHMDB
PillarzoHMDB
RalchlorHMDB
SatochlorHMDB
Chemical FormulaC14H20ClNO2
Average Molecular Weight269.767
Monoisotopic Molecular Weight269.118256596
IUPAC Name2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide
Traditional NameLAZO
CAS Registry Number15972-60-8
SMILES
CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl
InChI Identifier
InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
InChI KeyXCSGPAVHZFQHGE-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
  • 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 effect
Disposition
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point39.5 - 41.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.24 mg/mL at 25 °CNot Available
LogP3.52Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.21 g/LALOGPS
logP3.02ALOGPS
logP3.59ChemAxon
logS-3.1ALOGPS
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
Refractivity73.93 m³·mol⁻¹ChemAxon
Polarizability29.02 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]+164.94530932474
DeepCCS[M-H]-162.58830932474
DeepCCS[M-2H]-195.52630932474
DeepCCS[M+Na]+171.03930932474
AllCCS[M+H]+161.332859911
AllCCS[M+H-H2O]+157.832859911
AllCCS[M+NH4]+164.632859911
AllCCS[M+Na]+165.532859911
AllCCS[M-H]-164.532859911
AllCCS[M+Na-2H]-165.132859911
AllCCS[M+HCOO]-165.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AlachlorCCC1=CC=CC(CC)=C1N(COC)C(=O)CCl2818.4Standard polar33892256
AlachlorCCC1=CC=CC(CC)=C1N(COC)C(=O)CCl1874.5Standard non polar33892256
AlachlorCCC1=CC=CC(CC)=C1N(COC)C(=O)CCl1895.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Alachlor GC-EI-Q (Non-derivatized)splash10-01ot-4910000000-ff5ad7c7837234075e252017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Alachlor GC-EI-Q (Non-derivatized)splash10-01ot-4910000000-ff5ad7c7837234075e252018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Alachlor GC-MS (Non-derivatized) - 70eV, Positivesplash10-002e-2920000000-dc1318cf39b8cbc3d6662017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Alachlor GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0002-8920000000-d26b3a61eea50f1465122014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Alachlor LC-ESI-QTOF , positive-QTOFsplash10-000i-0090000000-76b89888ca7d0dff5c1f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alachlor LC-ESI-QTOF , positive-QTOFsplash10-03dr-0980000000-72e2d13ea4c43a94533e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alachlor LC-ESI-QTOF , positive-QTOFsplash10-03di-0900000000-5c144b05f6018cf509392017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alachlor LC-ESI-QTOF , positive-QTOFsplash10-000t-0900000000-56b06a1a995b2c2364992017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alachlor LC-ESI-QTOF , positive-QTOFsplash10-001j-0900000000-b98598f80d6ddd0135912017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alachlor LC-ESI-ITFT , positive-QTOFsplash10-000i-0090000000-e48533a29dd990b177552017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alachlor LC-ESI-ITFT , positive-QTOFsplash10-0079-0090000000-be0d02d4b380f4f063df2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alachlor LC-ESI-ITFT , positive-QTOFsplash10-000i-0290000000-d7e61817ec9dfb84134e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alachlor LC-ESI-ITFT , positive-QTOFsplash10-03di-0930000000-85d33b07118012dc094f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alachlor LC-ESI-ITFT , positive-QTOFsplash10-03di-0900000000-b439203d9ae3a2a948322017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alachlor LC-ESI-ITFT , positive-QTOFsplash10-01ot-0900000000-1600624b1a228581c9a02017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alachlor LC-ESI-ITFT , positive-QTOFsplash10-000t-0900000000-3b284f85190209d4389b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alachlor LC-ESI-ITFT , positive-QTOFsplash10-0079-0090000000-80bab76e1cf9264266b62017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alachlor LC-ESI-ITFT , positive-QTOFsplash10-000i-0290000000-2f3b95987691a2f9a12c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alachlor LC-ESI-ITFT , positive-QTOFsplash10-03di-0940000000-5490cf74e6d00907000a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alachlor LC-ESI-ITFT , positive-QTOFsplash10-03di-0900000000-94c892fa0e45237f05502017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alachlor LC-ESI-ITFT , positive-QTOFsplash10-01ot-0900000000-0782fe7afd5462ce19df2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alachlor LC-ESI-ITFT , positive-QTOFsplash10-000t-0900000000-b2dc4713e5954edf161b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alachlor LC-ESI-ITFT , positive-QTOFsplash10-000i-0090000000-b8b7a2656098ef9720bb2017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alachlor 10V, Positive-QTOFsplash10-00di-0190000000-36c0adeceb429e1c87f02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alachlor 20V, Positive-QTOFsplash10-03ki-1970000000-00709cc03ab9293da23a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alachlor 40V, Positive-QTOFsplash10-003r-2900000000-18c9f8b1a327192430062016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alachlor 10V, Negative-QTOFsplash10-014i-0190000000-0bfaa7611ca17634a1a72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alachlor 20V, Negative-QTOFsplash10-030c-3980000000-9c1c38c1a30035de4c0f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alachlor 40V, Negative-QTOFsplash10-076s-5910000000-d53d48694591a95583f22016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008439
KNApSAcK IDNot Available
Chemspider ID1994
KEGG Compound IDC10928
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAlachlor
METLIN IDNot Available
PubChem Compound2078
PDB IDNot Available
ChEBI ID2533
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .