EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RTX9NA3M2E
EPA CompTox	DTXSID00197545

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RTX9NA3M2E

EPA CompTox

DTXSID00197545


InChI Key	JHWPTSCKSATEQK-UHFFFAOYSA-N
Smiles	CCOC(=O)C(C(=O)c1ccccc1)C(=O)c1ccccc1
InChI	InChI=1S/C18H16O4/c1-2-22-18(21)15(16(19)13-9-5-3-6-10-13)17(20)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3

InChI Key

JHWPTSCKSATEQK-UHFFFAOYSA-N

Smiles

CCOC(=O)C(C(=O)c1ccccc1)C(=O)c1ccccc1

InChI

InChI=1S/C18H16O4/c1-2-22-18(21)15(16(19)13-9-5-3-6-10-13)17(20)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3

Property Name	Value
Molecular Formula	C18H16O4
Molecular Weight	296.1
AlogP	2.93
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	60.44
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H16O4

Molecular Weight

296.1

AlogP

2.93

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

60.44

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	4850-82-2
NORMAN SUSDAT
FDA SRS	RTX9NA3M2E
PubChem	78563
ChemSpider	70923.0

Resources

Reference

CAS NUMBER

4850-82-2

NORMAN SUSDAT

FDA SRS

RTX9NA3M2E

PubChem

78563

ChemSpider

70923.0

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

ETHYL 2-BENZOYL-3-OXO-3-PHENYLPROPIONATE

Structure

Physicochemical Descriptors

Cross References