EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8V681BNM35
EPA CompTox	DTXSID0060519

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8V681BNM35

EPA CompTox

DTXSID0060519


InChI Key	GIMDPFBLSKQRNP-UHFFFAOYSA-N
Smiles	CC(O)(c1ccccc1)c1ccccc1
InChI	InChI=1S/C14H14O/c1-14(15,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,15H,1H3

InChI Key

GIMDPFBLSKQRNP-UHFFFAOYSA-N

Smiles

CC(O)(c1ccccc1)c1ccccc1

InChI

InChI=1S/C14H14O/c1-14(15,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,15H,1H3

Property Name	Value
Molecular Formula	C14H14O1
Molecular Weight	198.1
AlogP	2.94
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	20.23
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C14H14O1

Molecular Weight

198.1

AlogP

2.94

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

20.23

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	599-67-7
NORMAN SUSDAT
FDA SRS	8V681BNM35
PubChem	69031
ChemSpider	62253.0

Resources

Reference

CAS NUMBER

599-67-7

NORMAN SUSDAT

FDA SRS

8V681BNM35

PubChem

69031

ChemSpider

62253.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

BENZENEMETHANOL, .ALPHA.-METHYL-.ALPHA.-PHENYL-

Structure

Physicochemical Descriptors

Cross References