EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TRF6AI5R4X
EPA CompTox	DTXSID6060632

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TRF6AI5R4X

EPA CompTox

DTXSID6060632


InChI Key	LLRZUDIHEZXFGV-UHFFFAOYSA-N
Smiles	Cc1ccc(OC(=O)c2ccccc2)cc1
InChI	InChI=1S/C14H12O2/c1-11-7-9-13(10-8-11)16-14(15)12-5-3-2-4-6-12/h2-10H,1H3

InChI Key

LLRZUDIHEZXFGV-UHFFFAOYSA-N

Smiles

Cc1ccc(OC(=O)c2ccccc2)cc1

InChI

InChI=1S/C14H12O2/c1-11-7-9-13(10-8-11)16-14(15)12-5-3-2-4-6-12/h2-10H,1H3

Property Name	Value
Molecular Formula	C14H12O2
Molecular Weight	212.08
AlogP	3.21
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	26.3
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H12O2

Molecular Weight

212.08

AlogP

3.21

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

26.3

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	614-34-6
NORMAN SUSDAT
FDA SRS	TRF6AI5R4X
PubChem	11962
ChemSpider	11468.0

Resources

Reference

CAS NUMBER

614-34-6

NORMAN SUSDAT

FDA SRS

TRF6AI5R4X

PubChem

11962

ChemSpider

11468.0

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

P-TOLYL BENZOATE

Structure

Physicochemical Descriptors

Cross References