EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VR95K7T8NF
EPA CompTox	DTXSID9071006

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VR95K7T8NF

EPA CompTox

DTXSID9071006


InChI Key	MWIRMYXMMPLBOV-UHFFFAOYSA-N
Smiles	CCCCOC(=O)CCC(C)(C)C
InChI	InChI=1S/C11H22O2/c1-5-6-9-13-10(12)7-8-11(2,3)4/h5-9H2,1-4H3

InChI Key

MWIRMYXMMPLBOV-UHFFFAOYSA-N

Smiles

CCCCOC(=O)CCC(C)(C)C

InChI

InChI=1S/C11H22O2/c1-5-6-9-13-10(12)7-8-11(2,3)4/h5-9H2,1-4H3

Property Name	Value
Molecular Formula	C11H22O2
Molecular Weight	186.16
AlogP	3.16
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	26.3
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H22O2

Molecular Weight

186.16

AlogP

3.16

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

26.3

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	68039-02-1
NORMAN SUSDAT
FDA SRS	VR95K7T8NF
PubChem	106418
ChemSpider	95816.0

Resources

Reference

CAS NUMBER

68039-02-1

NORMAN SUSDAT

FDA SRS

VR95K7T8NF

PubChem

106418

ChemSpider

95816.0

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

BUTYL NEOHEPTANOATE

Structure

Physicochemical Descriptors

Cross References