EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0798EIC152
EPA CompTox	DTXSID30240735

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0798EIC152

EPA CompTox

DTXSID30240735


InChI Key	AALXZHPCKJILAZ-UHFFFAOYSA-N
Smiles	CC(C)c1ccc(COC(=O)c2ccccc2O)cc1
InChI	InChI=1S/C17H18O3/c1-12(2)14-9-7-13(8-10-14)11-20-17(19)15-5-3-4-6-16(15)18/h3-10,12,18H,11H2,1-2H3

InChI Key

AALXZHPCKJILAZ-UHFFFAOYSA-N

Smiles

CC(C)c1ccc(COC(=O)c2ccccc2O)cc1

InChI

InChI=1S/C17H18O3/c1-12(2)14-9-7-13(8-10-14)11-20-17(19)15-5-3-4-6-16(15)18/h3-10,12,18H,11H2,1-2H3

Property Name	Value
Molecular Formula	C17H18O3
Molecular Weight	270.13
AlogP	3.87
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	46.53
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C17H18O3

Molecular Weight

270.13

AlogP

3.87

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

46.53

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	94134-93-7
NORMAN SUSDAT
FDA SRS	0798EIC152
PubChem	3086389
ChemSpider	2343022.0

Resources

Reference

CAS NUMBER

94134-93-7

NORMAN SUSDAT

FDA SRS

0798EIC152

PubChem

3086389

ChemSpider

2343022.0

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

ISOPROPYLBENZYL SALICYLATE

Structure

Physicochemical Descriptors

Cross References