EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90177391

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90177391


InChI Key	KNXISWJTUXKGCI-UHFFFAOYSA-N
Smiles	CC(=CC(=O)OC(C)(C)C)C
InChI	InChI=1S/C9H16O2/c1-7(2)6-8(10)11-9(3,4)5/h6H,1-5H3

InChI Key

KNXISWJTUXKGCI-UHFFFAOYSA-N

Smiles

CC(=CC(=O)OC(C)(C)C)C

InChI

InChI=1S/C9H16O2/c1-7(2)6-8(10)11-9(3,4)5/h6H,1-5H3

Property Name	Value
Molecular Formula	C9H16O2
Molecular Weight	156.12
AlogP	2.29
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	26.3
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H16O2

Molecular Weight

156.12

AlogP

2.29

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

26.3

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	22842-54-2
NORMAN SUSDAT
PubChem	89863
ChemSpider	81116.0

Resources

Reference

CAS NUMBER

22842-54-2

NORMAN SUSDAT

PubChem

89863

ChemSpider

81116.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

TERT-BUTYL 3-METHYL-2-BUTENOATE

Structure

Physicochemical Descriptors

Cross References