EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6Y78C3Y635
EPA CompTox	DTXSID40234064

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6Y78C3Y635

EPA CompTox

DTXSID40234064


InChI Key	KFCUPCVFZAWPRP-UHFFFAOYSA-N
Smiles	Cc1cccc(C(=O)Oc2c(C)cccc2)c1O
InChI	InChI=1S/C15H14O3/c1-10-6-3-4-9-13(10)18-15(17)12-8-5-7-11(2)14(12)16/h3-9,16H,1-2H3

InChI Key

KFCUPCVFZAWPRP-UHFFFAOYSA-N

Smiles

Cc1cccc(C(=O)Oc2c(C)cccc2)c1O

InChI

InChI=1S/C15H14O3/c1-10-6-3-4-9-13(10)18-15(17)12-8-5-7-11(2)14(12)16/h3-9,16H,1-2H3

Property Name	Value
Molecular Formula	C15H14O3
Molecular Weight	242.09
AlogP	3.23
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	46.53
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H14O3

Molecular Weight

242.09

AlogP

3.23

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

46.53

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	85006-08-2
NORMAN SUSDAT
FDA SRS	6Y78C3Y635
PubChem	3020285
ChemSpider	2287224.0

Resources

Reference

CAS NUMBER

85006-08-2

NORMAN SUSDAT

FDA SRS

6Y78C3Y635

PubChem

3020285

ChemSpider

2287224.0

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...

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Last update: Monday, 3 November 2025

O-TOLYL 3-METHYLSALICYLATE

Structure

Physicochemical Descriptors

Cross References