EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BL5GDJ2EUN
EPA CompTox	DTXSID00219993

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BL5GDJ2EUN

EPA CompTox

DTXSID00219993


InChI Key	VSVZSLYJGKSCBI-UHFFFAOYSA-N
Smiles	CCC1(C)CC(=O)OC(=O)C1
InChI	InChI=1S/C8H12O3/c1-3-8(2)4-6(9)11-7(10)5-8/h3-5H2,1-2H3

InChI Key

VSVZSLYJGKSCBI-UHFFFAOYSA-N

Smiles

CCC1(C)CC(=O)OC(=O)C1

InChI

InChI=1S/C8H12O3/c1-3-8(2)4-6(9)11-7(10)5-8/h3-5H2,1-2H3

Property Name	Value
Molecular Formula	C8H12O3
Molecular Weight	156.08
AlogP	1.27
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	43.37
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H12O3

Molecular Weight

156.08

AlogP

1.27

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

43.37

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	6970-57-6
NORMAN SUSDAT
FDA SRS	BL5GDJ2EUN
PubChem	81433
ChemSpider	19971455.0

Resources

Reference

CAS NUMBER

6970-57-6

NORMAN SUSDAT

FDA SRS

BL5GDJ2EUN

PubChem

81433

ChemSpider

19971455.0

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

3-ETHYL-3-METHYLGLUTARIC ANHYDRIDE

Structure

Physicochemical Descriptors

Cross References