EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MXU84PJ614
EPA CompTox	DTXSID70210694

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MXU84PJ614

EPA CompTox

DTXSID70210694


InChI Key	KITKATPLNVHGFC-UHFFFAOYSA-N
Smiles	Cc1c(OC(=O)c2c(O)cccc2)cccc1
InChI	InChI=1S/C14H12O3/c1-10-6-2-5-9-13(10)17-14(16)11-7-3-4-8-12(11)15/h2-9,15H,1H3

InChI Key

KITKATPLNVHGFC-UHFFFAOYSA-N

Smiles

Cc1c(OC(=O)c2c(O)cccc2)cccc1

InChI

InChI=1S/C14H12O3/c1-10-6-2-5-9-13(10)17-14(16)11-7-3-4-8-12(11)15/h2-9,15H,1H3

Property Name	Value
Molecular Formula	C14H12O3
Molecular Weight	228.08
AlogP	2.92
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	46.53
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H12O3

Molecular Weight

228.08

AlogP

2.92

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

46.53

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	617-01-6
NORMAN SUSDAT
FDA SRS	MXU84PJ614
PubChem	61159
ChemSpider	55106.0

Resources

Reference

CAS NUMBER

617-01-6

NORMAN SUSDAT

FDA SRS

MXU84PJ614

PubChem

61159

ChemSpider

55106.0

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 SALICYLATE

Structure

Physicochemical Descriptors

Cross References