EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6VCJ0UB168
EPA CompTox	DTXSID5060431

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6VCJ0UB168

EPA CompTox

DTXSID5060431


InChI Key	KEBDNKNVCHQIJU-UHFFFAOYSA-N
Smiles	CC(C)COC(=O)CC(C)C
InChI	InChI=1S/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H,5-6H2,1-4H3

InChI Key

KEBDNKNVCHQIJU-UHFFFAOYSA-N

Smiles

CC(C)COC(=O)CC(C)C

InChI

InChI=1S/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H,5-6H2,1-4H3

Property Name	Value
Molecular Formula	C9H18O2
Molecular Weight	158.13
AlogP	2.23
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	26.3
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H18O2

Molecular Weight

158.13

AlogP

2.23

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

26.3

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	589-59-3
NORMAN SUSDAT
FDA SRS	6VCJ0UB168
PubChem	11514
ChemSpider	11030.0

Resources

Reference

CAS NUMBER

589-59-3

NORMAN SUSDAT

FDA SRS

6VCJ0UB168

PubChem

11514

ChemSpider

11030.0

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

BUTANOIC ACID, 3-METHYL-, 2-METHYLPROPYL ESTER

Structure

Physicochemical Descriptors

Cross References