EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1IH5RQ922Z
EPA CompTox	DTXSID5058802

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1IH5RQ922Z

EPA CompTox

DTXSID5058802


InChI Key	PKRVDBARWFJWEB-UHFFFAOYSA-N
Smiles	CCOC(=O)C(CC)(C(=O)OCC)c1ccccc1
InChI	InChI=1S/C15H20O4/c1-4-15(13(16)18-5-2,14(17)19-6-3)12-10-8-7-9-11-12/h7-11H,4-6H2,1-3H3

InChI Key

PKRVDBARWFJWEB-UHFFFAOYSA-N

Smiles

CCOC(=O)C(CC)(C(=O)OCC)c1ccccc1

InChI

InChI=1S/C15H20O4/c1-4-15(13(16)18-5-2,14(17)19-6-3)12-10-8-7-9-11-12/h7-11H,4-6H2,1-3H3

Property Name	Value
Molecular Formula	C15H20O4
Molecular Weight	264.14
AlogP	2.46
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	52.6
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H20O4

Molecular Weight

264.14

AlogP

2.46

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

52.6

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	76-67-5
NORMAN SUSDAT
FDA SRS	1IH5RQ922Z
PubChem	66450
ChemSpider	59822.0

Resources

Reference

CAS NUMBER

76-67-5

NORMAN SUSDAT

FDA SRS

1IH5RQ922Z

PubChem

66450

ChemSpider

59822.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PROPANEDIOIC ACID, ETHYLPHENYL-, DIETHYL ESTER

Structure

Physicochemical Descriptors

Cross References