EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3ELF78FA8T
EPA CompTox	DTXSID30232317

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3ELF78FA8T

EPA CompTox

DTXSID30232317


InChI Key	FRQUHSBKTAMSDF-UHFFFAOYSA-N
Smiles	Cc1cccc(OCc2ccccc2)c1
InChI	InChI=1S/C14H14O/c1-12-6-5-9-14(10-12)15-11-13-7-3-2-4-8-13/h2-10H,11H2,1H3

InChI Key

FRQUHSBKTAMSDF-UHFFFAOYSA-N

Smiles

Cc1cccc(OCc2ccccc2)c1

InChI

InChI=1S/C14H14O/c1-12-6-5-9-14(10-12)15-11-13-7-3-2-4-8-13/h2-10H,11H2,1H3

Property Name	Value
Molecular Formula	C14H14O1
Molecular Weight	198.1
AlogP	3.57
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	9.23
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C14H14O1

Molecular Weight

198.1

AlogP

3.57

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

9.23

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	834-17-3
NORMAN SUSDAT
FDA SRS	3ELF78FA8T
PubChem	70035
ChemSpider	63225.0

Resources

Reference

CAS NUMBER

834-17-3

NORMAN SUSDAT

FDA SRS

3ELF78FA8T

PubChem

70035

ChemSpider

63225.0

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

M-(BENZYLOXY)TOLUENE

Structure

Physicochemical Descriptors

Cross References