EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Z9UWM9S7B3
EPA CompTox	DTXSID3063679

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Z9UWM9S7B3

EPA CompTox

DTXSID3063679


InChI Key	OXCYAVHGYGKEJY-UHFFFAOYSA-N
Smiles	OC(=O)c1c(cccc1)C(=O)c1c2ccccc2ccc1
InChI	InChI=1S/C18H12O3/c19-17(15-9-3-4-10-16(15)18(20)21)14-11-5-7-12-6-1-2-8-13(12)14/h1-11H,(H,20,21)

InChI Key

OXCYAVHGYGKEJY-UHFFFAOYSA-N

Smiles

OC(=O)c1c(cccc1)C(=O)c1c2ccccc2ccc1

InChI

InChI=1S/C18H12O3/c19-17(15-9-3-4-10-16(15)18(20)21)14-11-5-7-12-6-1-2-8-13(12)14/h1-11H,(H,20,21)

Property Name	Value
Molecular Formula	C18H12O3
Molecular Weight	276.08
AlogP	3.77
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	54.37
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H12O3

Molecular Weight

276.08

AlogP

3.77

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

54.37

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	5018-87-1
NORMAN SUSDAT
FDA SRS	Z9UWM9S7B3
PubChem	78723
ChemSpider	71067.0

Resources

Reference

CAS NUMBER

5018-87-1

NORMAN SUSDAT

FDA SRS

Z9UWM9S7B3

PubChem

78723

ChemSpider

71067.0

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

BENZOIC ACID, 2-(1-NAPHTHALENYLCARBONYL)-

Structure

Physicochemical Descriptors

Cross References