EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UU4Q9WA4YZ
EPA CompTox	DTXSID20187620

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UU4Q9WA4YZ

EPA CompTox

DTXSID20187620


InChI Key	KGUIOHXCGVQYEG-UHFFFAOYSA-N
Smiles	CCOC(=O)C(C)(C(=O)OCC)c1ccccc1
InChI	InChI=1S/C14H18O4/c1-4-17-12(15)14(3,13(16)18-5-2)11-9-7-6-8-10-11/h6-10H,4-5H2,1-3H3

InChI Key

KGUIOHXCGVQYEG-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C14H18O4/c1-4-17-12(15)14(3,13(16)18-5-2)11-9-7-6-8-10-11/h6-10H,4-5H2,1-3H3

Property Name	Value
Molecular Formula	C14H18O4
Molecular Weight	250.12
AlogP	2.07
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	52.6
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H18O4

Molecular Weight

250.12

AlogP

2.07

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

52.6

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	34009-61-5
NORMAN SUSDAT
FDA SRS	UU4Q9WA4YZ
PubChem	98549
ChemSpider	9131.0

Resources

Reference

CAS NUMBER

34009-61-5

NORMAN SUSDAT

FDA SRS

UU4Q9WA4YZ

PubChem

98549

ChemSpider

9131.0

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

DIETHYL METHYL(PHENYL)MALONATE

Structure

Physicochemical Descriptors

Cross References