EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q9BMF52PSZ
EPA CompTox	DTXSID30240412

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q9BMF52PSZ

EPA CompTox

DTXSID30240412


InChI Key	GRPUBXWYKFLPCY-UHFFFAOYSA-N
Smiles	CC(=CCC(C)(C)COC(=O)C)C
InChI	InChI=1S/C11H20O2/c1-9(2)6-7-11(4,5)8-13-10(3)12/h6H,7-8H2,1-5H3

InChI Key

GRPUBXWYKFLPCY-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C11H20O2/c1-9(2)6-7-11(4,5)8-13-10(3)12/h6H,7-8H2,1-5H3

Property Name	Value
Molecular Formula	C11H20O2
Molecular Weight	184.15
AlogP	2.93
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	26.3
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H20O2

Molecular Weight

184.15

AlogP

2.93

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

26.3

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	94087-22-6
NORMAN SUSDAT
FDA SRS	Q9BMF52PSZ
PubChem	3023426
ChemSpider	2289639.0

Resources

Reference

CAS NUMBER

94087-22-6

NORMAN SUSDAT

FDA SRS

Q9BMF52PSZ

PubChem

3023426

ChemSpider

2289639.0

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

2,2,5-TRIMETHYLHEX-4-ENYL ACETATE

Structure

Physicochemical Descriptors

Cross References