EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HA543F6CEE
EPA CompTox	DTXSID40194492

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HA543F6CEE

EPA CompTox

DTXSID40194492


InChI Key	NAKRHRXBVSLQAO-UHFFFAOYSA-N
Smiles	CCOC(=O)C1(CCCC1)C(=O)OCC
InChI	InChI=1S/C11H18O4/c1-3-14-9(12)11(7-5-6-8-11)10(13)15-4-2/h3-8H2,1-2H3

InChI Key

NAKRHRXBVSLQAO-UHFFFAOYSA-N

Smiles

CCOC(=O)C1(CCCC1)C(=O)OCC

InChI

InChI=1S/C11H18O4/c1-3-14-9(12)11(7-5-6-8-11)10(13)15-4-2/h3-8H2,1-2H3

Property Name	Value
Molecular Formula	C11H18O4
Molecular Weight	214.12
AlogP	1.67
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	52.6
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H18O4

Molecular Weight

214.12

AlogP

1.67

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

52.6

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	4167-77-5
NORMAN SUSDAT
FDA SRS	HA543F6CEE
PubChem	77830
ChemSpider	70225.0

Resources

Reference

CAS NUMBER

4167-77-5

NORMAN SUSDAT

FDA SRS

HA543F6CEE

PubChem

77830

ChemSpider

70225.0

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 1,1-CYCLOPENTANEDICARBOXYLATE

Structure

Physicochemical Descriptors

Cross References