EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U7RQD5YK5N
EPA CompTox	DTXSID9062984

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U7RQD5YK5N

EPA CompTox

DTXSID9062984


InChI Key	TTXQKBMNVDJBPZ-UHFFFAOYSA-N
Smiles	CCc1c(C(=O)c2ccc(OC)cc2)c2c(o1)cccc2
InChI	InChI=1S/C18H16O3/c1-3-15-17(14-6-4-5-7-16(14)21-15)18(19)12-8-10-13(20-2)11-9-12/h4-11H,3H2,1-2H3

InChI Key

TTXQKBMNVDJBPZ-UHFFFAOYSA-N

Smiles

CCc1c(C(=O)c2ccc(OC)cc2)c2c(o1)cccc2

InChI

InChI=1S/C18H16O3/c1-3-15-17(14-6-4-5-7-16(14)21-15)18(19)12-8-10-13(20-2)11-9-12/h4-11H,3H2,1-2H3

Property Name	Value
Molecular Formula	C18H16O3
Molecular Weight	280.11
AlogP	4.23
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	39.44
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H16O3

Molecular Weight

280.11

AlogP

4.23

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

39.44

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	3343-80-4
NORMAN SUSDAT
FDA SRS	U7RQD5YK5N
PubChem	76865
ChemSpider	69316.0

Resources

Reference

CAS NUMBER

3343-80-4

NORMAN SUSDAT

FDA SRS

U7RQD5YK5N

PubChem

76865

ChemSpider

69316.0

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

METHANONE, (2-ETHYL-3-BENZOFURANYL)(4-METHOXYPHENYL)-

Structure

Physicochemical Descriptors

Cross References