General
Preferred name
etohexadiol
Synonyms
Ethohexadiol, (threo)-isomer ()
ETHOHEXADIOL ()
Ethylhexanediol ()
Repellent 612 ()
NSC-3881 ()
6-12 insect repellent ()
Ethyl hexanediol ()
P&D ID
PD013880
CAS
94-96-2
1321-34-2
Tags
natural product
drug
available
Drug Status
experimental
approved
Probe control
Probe control not defined
Orthogonal probes
0
No orthogonal probes found
Similar probes
0
No structurally similar probes found
Structure
P&D probe-likeness score
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
[[ p.pathway_name ]]
[[ compound.targets[tid].gene_name ]]
Compound Sets
7
ChEMBL Drugs
DrugBank
DrugCentral
DrugCentral Approved Drugs
DrugMatrix
NPC Screening Collection
ReFrame library
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
25
Properties
(calculated by RDKit )
Molecular Weight
146.13
Hydrogen Bond Acceptors
2
Hydrogen Bond Donors
2
Rotatable Bonds
5
Ring Count
0
Aromatic Ring Count
0
cLogP
1.17
TPSA
40.46
Fraction CSP3
1.0
Chiral centers
2.0
Largest ring
0.0
QED
0.61
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Source data
