EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7GQA3H3HVM
EPA CompTox	DTXSID40166472

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7GQA3H3HVM

EPA CompTox

DTXSID40166472


InChI Key	GTKWHQWJTVWORA-UHFFFAOYSA-N
Smiles	OCc1c(Cc2ccccc2)cccc1
InChI	InChI=1S/C14H14O/c15-11-14-9-5-4-8-13(14)10-12-6-2-1-3-7-12/h1-9,15H,10-11H2

InChI Key

GTKWHQWJTVWORA-UHFFFAOYSA-N

Smiles

OCc1c(Cc2ccccc2)cccc1

InChI

InChI=1S/C14H14O/c15-11-14-9-5-4-8-13(14)10-12-6-2-1-3-7-12/h1-9,15H,10-11H2

Property Name	Value
Molecular Formula	C14H14O1
Molecular Weight	198.1
AlogP	2.77
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	20.23
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C14H14O1

Molecular Weight

198.1

AlogP

2.77

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

20.23

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	1586-00-1
NORMAN SUSDAT
FDA SRS	7GQA3H3HVM
PubChem	74109
ChemSpider	66723.0

Resources

Reference

CAS NUMBER

1586-00-1

NORMAN SUSDAT

FDA SRS

7GQA3H3HVM

PubChem

74109

ChemSpider

66723.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-BENZYLBENZYL ALCOHOL

Structure

Physicochemical Descriptors

Cross References