EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CA2HG69QTJ
EPA CompTox	DTXSID20240249

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CA2HG69QTJ

EPA CompTox

DTXSID20240249


InChI Key	FMJJFNNEPDJCSG-UHFFFAOYSA-N
Smiles	CC(C)COC(=O)CC(C)(C)C
InChI	InChI=1S/C10H20O2/c1-8(2)7-12-9(11)6-10(3,4)5/h8H,6-7H2,1-5H3

InChI Key

FMJJFNNEPDJCSG-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C10H20O2/c1-8(2)7-12-9(11)6-10(3,4)5/h8H,6-7H2,1-5H3

Property Name	Value
Molecular Formula	C10H20O2
Molecular Weight	172.15
AlogP	2.62
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	26.3
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H20O2

Molecular Weight

172.15

AlogP

2.62

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

26.3

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	94021-85-9
NORMAN SUSDAT
FDA SRS	CA2HG69QTJ
PubChem	3023286
ChemSpider	2289540.0

Resources

Reference

CAS NUMBER

94021-85-9

NORMAN SUSDAT

FDA SRS

CA2HG69QTJ

PubChem

3023286

ChemSpider

2289540.0

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

ISOBUTYL 3,3-DIMETHYLBUTYRATE

Structure

Physicochemical Descriptors

Cross References