2-Phenylethanol

ID: ALA448500

Cas Number: 60-12-8

PubChem CID: 6054

Product Number: P108196, Order Now?

Max Phase: Unknown

Molecular Formula: C8H10O

Molecular Weight: 122.17

Molecule Type: Small molecule

Names and Identifiers

Synonyms: .beta.-(hydroxyethyl)benzene | Phenethanol | Phenylethanol | Phenylethyl alcohol | FEMA NO. 2858 | NSC-406252 | 2-PHENYLETHANOL|Phenethyl alcohol|Phenylethyl alcohol|60-12-8|Benzeneethanol|Phenylethanol|Benzyl carbinol|Phenethanol|2-Phenylethyl alcohol|2-PHENYL-ETHANOL|beta-Phenylethanol|2-Phenethyl alcohol|Benzylmethanol|2-Phenylethan-1-Ol|Benzylcarbinol|Methanol, benzyl-|2-Hydroxyethylbenzene|1-Phenyl-2-ethanol|Ethanol, 2-phenyl-|FEMA No. 2858|2-PEA|Benzenethanol|Phenethylalcohol|Phenyl ethyl Show More⌵

Canonical SMILES:  OCCc1ccccc1

Standard InChI:  InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2

Standard InChI Key:  WRMNZCZEMHIOCP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  9  9  0  0  0  0  0  0  0  0999 V2000
   -0.4458    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1375   -1.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000   -1.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1500    1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708   -1.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083   -1.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5875    1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  5  1  2  0
  6  1  1  0
  7  6  2  0
  8  5  1  0
  9  7  1  0
  8  9  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA448500

   PHENYLETHYL ALCOHOL

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 122.17

Molecular Weight (Monoisotopic): 122.0732

AlogP: 1.22

#Rotatable Bonds: 2

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.49

CX LogD: 1.49

Aromatic Rings: 1

Heavy Atoms: 9

QED Weighted: 0.62

Np Likeness Score: 0.27

References

1. Pérez-Garrido A, Morales Helguera A, Abellán Guillén A, Cordeiro MN, Garrido Escudero A..  (2009)  Convenient QSAR model for predicting the complexation of structurally diverse compounds with beta-cyclodextrins.,  17  (2): [PMID:19056282] [10.1016/j.bmc.2008.11.040]

2. PubChem BioAssay data set, 

3. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

4. PubChem BioAssay data set, 

5. Teulon DA, Davidson MM, Hedderley DI, James DE, Fletcher CD, Larsen L, Green VC, Perry NB..  (2007)  4-pyridyl carbonyl and related compounds as thrips lures: effectiveness for onion thrips and new zealand flower thrips in field experiments.,  55  (15): [PMID:17602496] [10.1021/jf070389a]

6. Zhang ZZ, Li YB, Qi L, Wan XC..  (2006)  Antifungal activities of major tea leaf volatile constituents toward Colletorichum camelliae Massea.,  54  (11): [PMID:16719518] [10.1021/jf060017m]

7. Kato T, Saito N, Kashimura K, Shinohara M, Kurahashi T, Taniguchi K..  (2002)  Germination and growth inhibitors from wheat (Triticum aestivum L.) husks.,  50  (22): [PMID:12381108] [10.1021/jf0204755]

8. Nidiry ES..  (2003)  Quantitative structure-fungitoxicity relationships of some monohydric alcohols.,  51  (18): [PMID:12926880] [10.1021/jf0301448]

9. TAWATA S, TAIRA S, KOBAMOTO N, ISHIHARA M, TOYAMA S.  (1996)  Synthesis and Fungicidal Activity of New Thiophosphorylated Monoterpenoids and Related Compounds,  21  (2): [10.1584/jpestics.21.141]

10. Lee JY, Choi HJ, Chung TW, Kim CH, Jeong HS, Ha KT..  (2013)  Caffeic acid phenethyl ester inhibits alpha-melanocyte stimulating hormone-induced melanin synthesis through suppressing transactivation activity of microphthalmia-associated transcription factor.,  76  (8): [PMID:23876066] [10.1021/np400129z]

11. PubChem BioAssay data set, 

12. PubChem BioAssay data set, 

13. PubChem BioAssay data set, 

14. PubChem BioAssay data set, 

15. Ellen Van Damme.  (2021)  Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity,  [10.6019/CHEMBL4651402]

16. Yuan Y, Jin W, Nazir Y, Fercher C, Blaskovich MAT, Cooper MA, Barnard RT, Ziora ZM..  (2020)  Tyrosinase inhibitors as potential antibacterial agents.,  187  [PMID:31810785] [10.1016/j.ejmech.2019.111892]

Source

Source(4):

• Scientific Literature
• PubChem BioAssays
• USP Dictionary of USAN and International Drug Names
• IMI-CARE SARS-CoV-2 Data