EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9X065171H7
EPA CompTox	DTXSID40871791

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9X065171H7

EPA CompTox

DTXSID40871791


InChI Key	ZBJVLWIYKOAYQH-UHFFFAOYSA-N
Smiles	O=C(OC=1C=CC=2C=CC=CC2C1)C=3C=CC=CC3O
InChI	InChI=1/C17H12O3/c18-16-8-4-3-7-15(16)17(19)20-14-10-9-12-5-1-2-6-13(12)11-14/h1-11,18H

InChI Key

ZBJVLWIYKOAYQH-UHFFFAOYSA-N

Smiles

O=C(OC=1C=CC=2C=CC=CC2C1)C=3C=CC=CC3O

InChI

InChI=1/C17H12O3/c18-16-8-4-3-7-15(16)17(19)20-14-10-9-12-5-1-2-6-13(12)11-14/h1-11,18H

Property Name	Value
Molecular Formula	C17H12O3
Molecular Weight	264.08
AlogP	3.76
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	46.53
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C17H12O3

Molecular Weight

264.08

AlogP

3.76

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

46.53

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	613-78-5
NORMAN SUSDAT
FDA SRS	9X065171H7
PubChem	69182

Resources

Reference

CAS NUMBER

613-78-5

NORMAN SUSDAT

FDA SRS

9X065171H7

PubChem

69182

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

2-NAPHTHYL SALICYLATE

Structure

Physicochemical Descriptors

Cross References