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Identification
Name 2-Phenyl-Ethanol
Accession Number DB02192 (EXPT02549)
Type small molecule
Groups experimental
Description

An antimicrobial, antiseptic, and disinfectant that is used also as an aromatic essence and preservative in pharmaceutics and perfumery. [PubChem]
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms Not Available
Salts Not Available
Brand names Not Available
Brand mixtures Not Available
Categories
  • Anti-Infective Agents, Local
  • Disinfectants
  • Preservatives, Pharmaceutical
CAS number 60-12-8
Weight Average: 122.1644
Monoisotopic: 122.073164942
Chemical Formula C8H10O
InChI Key InChIKey=WRMNZCZEMHIOCP-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
Plain Text
IUPAC Name
2-phenylethan-1-ol
SMILES
OCCC1=CC=CC=C1
Plain Text
Mass Spec Not Available
Taxonomy
Kingdom Not Available
Classes Not Available
Substructures Not Available
Pharmacology
Indication Not Available
Pharmacodynamics Not Available
Mechanism of action Not Available
Absorption Not Available
Volume of distribution Not Available
Protein binding Not Available
Metabolism
Not Available
Route of elimination Not Available
Half life Not Available
Clearance Not Available
Toxicity Not Available
Affected organisms Not Available
Pathways Not Available
Pharmacoeconomics
Manufacturers Not Available
Packagers Not Available
Dosage forms Not Available
Prices Not Available
Patents Not Available
Properties
State solid
Experimental Properties
Property Value Source
melting point -27 °C PhysProp
boiling point 218.2 °C PhysProp
water solubility 2.22E+004 mg/L (at 25 °C) VALVANI, SC ET AL. (1981)
logP 1.36 HANSCH,C ET AL. (1995)
Predicted Properties
Property Value Source
water solubility 1.13e+01 g/l ALOGPS
logP 1.51 ALOGPS
logP 1.49 ChemAxon
logS -1 ALOGPS
pKa (strongest acidic) 15.88 ChemAxon
pKa (strongest basic) -2.4 ChemAxon
physiological charge 0 ChemAxon
hydrogen acceptor count 1 ChemAxon
hydrogen donor count 1 ChemAxon
polar surface area 20.23 ChemAxon
rotatable bond count 2 ChemAxon
refractivity 37.63 ChemAxon
polarizability 13.87 ChemAxon
References
Synthesis Reference Not Available
General Reference Not Available
External Links
Resource Link
KEGG Drug D00192 Link_out
KEGG Compound C05853 Link_out
PubChem Compound 6054 Link_out
PubChem Substance 46506001 Link_out
ChemSpider 5830 Link_out
ChEBI 49000 Link_out
ChEMBL 49000 Link_out
HET PEL Link_out
ATC Codes Not Available
AHFS Codes Not Available
PDB Entries
FDA label Not Available
MSDS Not Available
Interactions
Drug Interactions Not Available
Food Interactions Not Available
Targets

1. Parathion hydrolase

Pharmacological action: unknown

Has an unusual substrate specificity for synthetic organophosphate triesters and phosphorofluoridates. All of the phosphate triesters found to be substrates are synthetic compounds. The identity of any naturally occurring substrate for the enzyme is unknown. Has no detectable activity with phosphate monoesters or diesters and no activity as an esterase or protease. It catalyzes the hydrolysis of the insecticide paraoxon at a rate approaching the diffusion limit and thus appears to be optimally evolved for utilizing this synthetic substrate

Organism class: bacterial
UniProt ID: P0A433 Link_out
Gene: opd
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

References:
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed
Comments
Drug created on June 13, 2005 07:24 / Updated on February 08, 2013 16:20