EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
UNII	6LWT1P8JUR
EPA CompTox	DTXSID601018955

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

UNII

6LWT1P8JUR

EPA CompTox

DTXSID601018955


InChI Key	ZQGOJSLHZOKIBV-UHFFFAOYSA-N
Smiles	CCCC(C)C(CC)(C(=O)OCC)C(=O)OCC
InChI	InChI=1S/C14H26O4/c1-6-10-11(5)14(7-2,12(15)17-8-3)13(16)18-9-4/h11H,6-10H2,1-5H3

InChI Key

ZQGOJSLHZOKIBV-UHFFFAOYSA-N

Smiles

CCCC(C)C(CC)(C(=O)OCC)C(=O)OCC

InChI

InChI=1S/C14H26O4/c1-6-10-11(5)14(7-2,12(15)17-8-3)13(16)18-9-4/h11H,6-10H2,1-5H3

Property Name	Value
Molecular Formula	C14H26O4
Molecular Weight	258.18
AlogP	2.95
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	52.6
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H26O4

Molecular Weight

258.18

AlogP

2.95

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

8.0

Polar Surface Area

52.6

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	76-72-2
NORMAN SUSDAT
FDA SRS	6LWT1P8JUR
PubChem	95450
ChemSpider	86146.0

Resources

Reference

CAS NUMBER

76-72-2

NORMAN SUSDAT

FDA SRS

6LWT1P8JUR

PubChem

95450

ChemSpider

86146.0

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...

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Last update: Monday, 3 November 2025

DIETHYL ETHYL(1-METHYLBUTYL)MALONATE

Structure

Physicochemical Descriptors

Cross References