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CHEBI:83713 - (S)-hexaconazole

ChEBI IDCHEBI:83713
ChEBI Name(S)-hexaconazole
Stars
ASCII Name(S)-hexaconazole
DefinitionA 2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol that has S configuration.
Last Modified13 November 2014
SubmitterGareth Owen
DownloadsMolfile
FormulaC14H17Cl2N3O
Net Charge0
Average Mass314.216
Monoisotopic Mass313.07487
SMILESCCCC[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3/t14-/m1/s1
InChIKeySTMIIPIFODONDC-CQSZACIVSA-N
Roles Classification
Chemical Role:
chelator  A ligand with two or more separate binding sites that can bind to a single metallic central atom, forming a chelate.
ChEBI Ontology
Outgoing Relation(s)
(S)-hexaconazole (CHEBI:83713) is a 2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol (CHEBI:83711)
(S)-hexaconazole (CHEBI:83713) is enantiomer of (R)-hexaconazole (CHEBI:83712)
Incoming Relation(s)
hexaconazole (CHEBI:81766) has part (S)-hexaconazole (CHEBI:83713)
(R)-hexaconazole (CHEBI:83712) is enantiomer of (S)-hexaconazole (CHEBI:83713)
IUPAC Name 
(2S)-2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol
Citations