EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M3WMK56MNB
EPA CompTox	DTXSID00221758

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M3WMK56MNB

EPA CompTox

DTXSID00221758


InChI Key	XCLDSQRVMMXWMS-UHFFFAOYSA-N
Smiles	CCOC(=O)CC(=O)C(C)C
InChI	InChI=1S/C8H14O3/c1-4-11-8(10)5-7(9)6(2)3/h6H,4-5H2,1-3H3

InChI Key

XCLDSQRVMMXWMS-UHFFFAOYSA-N

Smiles

CCOC(=O)CC(=O)C(C)C

InChI

InChI=1S/C8H14O3/c1-4-11-8(10)5-7(9)6(2)3/h6H,4-5H2,1-3H3

Property Name	Value
Molecular Formula	C8H14O3
Molecular Weight	158.09
AlogP	1.16
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	43.37
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H14O3

Molecular Weight

158.09

AlogP

1.16

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

43.37

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	7152-15-0
NORMAN SUSDAT
FDA SRS	M3WMK56MNB
PubChem	81583
ChemSpider	8900671.0

Resources

Reference

CAS NUMBER

7152-15-0

NORMAN SUSDAT

FDA SRS

M3WMK56MNB

PubChem

81583

ChemSpider

8900671.0

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

ETHYL ISOBUTYRYLACETATE

Structure

Physicochemical Descriptors

Cross References