Services
Research
Training
Industry
About us
ChEBI
Examples:
iron*
,
InChI=1S/CH4O/c1-2/h2H,1H3
,
caffeine
Advanced
Home
Advanced Search
Browse
Documentation
Download
Tools
About ChEBI
Submit
Contact us
DiNA
Statistics
Entity of the Month
Periodic Table
Ontology
Train online
User Manual
Annotation Manual
Developer Manual
FAQ's
BiNChE
libChEBI
Web Services
ChEBI
> Main
CHEBI:83713 - (
S
)-hexaconazole
Main
ChEBI Ontology
Automatic Xrefs
Reactions
Pathways
Models
ChEBI Name
(
S
)-hexaconazole
ChEBI ID
CHEBI:83713
ChEBI ASCII Name
(S)-hexaconazole
Definition
A 2-(2,4-dichlorophenyl)-1-(1
H
-1,2,4-triazol-1-yl)hexan-2-ol that has
S
configuration.
Stars
This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download
Molfile
XML
SDF
Find compounds which contain this structure
Find compounds which resemble this structure
Take structure to the Advanced Search
Formula
C14H17Cl2N3O
Net Charge
0
Average Mass
314.21000
Monoisotopic Mass
313.07487
InChI
InChI=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
InChIKey
STMIIPIFODONDC-CQSZACIVSA-N
SMILES
CCCC[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl
Roles Classification
Chemical Role
(s):
chelator
A ligand with two or more separate binding sites that can bind to a single metallic central atom, forming a chelate.
(via
2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol
)
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
(
S
)-hexaconazole (
CHEBI:83713
)
is a
2-(2,4-dichlorophenyl)-1-(1
H
-1,2,4-triazol-1-yl)hexan-2-ol (
CHEBI:83711
)
(
S
)-hexaconazole (
CHEBI:83713
)
is enantiomer of
(
R
)-hexaconazole (
CHEBI:83712
)
Incoming
hexaconazole (
CHEBI:81766
)
has part
(
S
)-hexaconazole (
CHEBI:83713
)
(
R
)-hexaconazole (
CHEBI:83712
)
is enantiomer of
(
S
)-hexaconazole (
CHEBI:83713
)
IUPAC Name
(2
S
)-2-(2,4-dichlorophenyl)-1-(1
H
-1,2,4-triazol-1-yl)hexan-2-ol
Citations
Types
Sources
15825196
PubMed citation
Europe PMC
19142910
PubMed citation
Europe PMC
22278909
PubMed citation
Europe PMC
22309697
PubMed citation
Europe PMC
22730115
PubMed citation
Europe PMC
23335346
PubMed citation
Europe PMC
24027055
PubMed citation
Europe PMC
24206830
PubMed citation
Europe PMC
Last Modified
13 November 2014