CHEBI:184083 - Octanoic acid, 2-[[4-chloro-6-[(2,3-dimethylphenyl)amino]-2-pyrimidinyl]thio]-

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ChEBI Name Octanoic acid, 2-[[4-chloro-6-[(2,3-dimethylphenyl)amino]-2-pyrimidinyl]thio]-
ChEBI ID CHEBI:184083
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C20H26ClN3O2S
Net Charge 0
Average Mass 407.960
Monoisotopic Mass 407.14343
InChI InChI=1S/C20H26ClN3O2S/c1-4-5-6-7-11-16(19(25)26)27-20-23-17(21)12-18(24-20)22-15-10-8-9-13(2)14(15)3/h8-10,12,16H,4-7,11H2,1-3H3,(H,25,26)(H,22,23,24)
InChIKey HVJBWTVMRIOTEL-UHFFFAOYSA-N
SMILES ClC1=NC(SC(CCCCCC)C(O)=O)=NC(NC=2C(=C(C=CC2)C)C)=C1
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in small intestine (BTO:0000651). of strain C57BL/6 Mouse [THESAURUS.OWL#C14424] See: MetaboLights Study
Nippostrongylus brasiliensis (NCBI:txid27835) Found in Whole Organism (THESAURUS.OWL#C13413). See: MetaboLights Study
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Octanoic acid, 2-[[4-chloro-6-[(2,3-dimethylphenyl)amino]-2-pyrimidinyl]thio]- (CHEBI:184083) is a medium-chain fatty acid (CHEBI:59554)
IUPAC Name
2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulanyloctanoic acid
Manual Xref Database
23344271 ChemSpider
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