EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S4CQ23F4N9
EPA CompTox	DTXSID70234673

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S4CQ23F4N9

EPA CompTox

DTXSID70234673


InChI Key	KATSLVVXUQLRFK-UHFFFAOYSA-N
Smiles	OC(=O)c1c(O)cc(Cc2c(O)ccc3c2cccc3)cc1
InChI	InChI=1S/C18H14O4/c19-16-8-6-12-3-1-2-4-13(12)15(16)9-11-5-7-14(18(21)22)17(20)10-11/h1-8,10,19-20H,9H2,(H,21,22)

InChI Key

KATSLVVXUQLRFK-UHFFFAOYSA-N

Smiles

OC(=O)c1c(O)cc(Cc2c(O)ccc3c2cccc3)cc1

InChI

InChI=1S/C18H14O4/c19-16-8-6-12-3-1-2-4-13(12)15(16)9-11-5-7-14(18(21)22)17(20)10-11/h1-8,10,19-20H,9H2,(H,21,22)

Property Name	Value
Molecular Formula	C18H14O4
Molecular Weight	294.09
AlogP	3.54
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	77.76
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H14O4

Molecular Weight

294.09

AlogP

3.54

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

77.76

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	85455-30-7
NORMAN SUSDAT
FDA SRS	S4CQ23F4N9
PubChem	3020733
ChemSpider	2287546.0

Resources

Reference

CAS NUMBER

85455-30-7

NORMAN SUSDAT

FDA SRS

S4CQ23F4N9

PubChem

3020733

ChemSpider

2287546.0

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

4-((2-HYDROXY-1-NAPHTHYL)METHYL)SALICYLIC ACID

Structure

Physicochemical Descriptors

Cross References