EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Free-form
UNII	364FV60913
EPA CompTox	DTXSID3036105

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Free-form

UNII

364FV60913

EPA CompTox

DTXSID3036105


InChI Key	FINOAUDUYKVGDS-UHFFFAOYSA-N
Smiles	CC(=O)OC1CCCCC1C(C)(C)C
InChI	InChI=1S/C12H22O2/c1-9(13)14-11-8-6-5-7-10(11)12(2,3)4/h10-11H,5-8H2,1-4H3

InChI Key

FINOAUDUYKVGDS-UHFFFAOYSA-N

Smiles

CC(=O)OC1CCCCC1C(C)(C)C

InChI

InChI=1S/C12H22O2/c1-9(13)14-11-8-6-5-7-10(11)12(2,3)4/h10-11H,5-8H2,1-4H3

Property Name	Value
Molecular Formula	C12H22O2
Molecular Weight	198.16
AlogP	3.15
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	26.3
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H22O2

Molecular Weight

198.16

AlogP

3.15

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

26.3

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	88-41-5
NORMAN SUSDAT
FDA SRS	364FV60913
PubChem	62334
ChemSpider	56126.0

Resources

Reference

CAS NUMBER

88-41-5

NORMAN SUSDAT

FDA SRS

364FV60913

PubChem

62334

ChemSpider

56126.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-TERT-BUTYLCYCLOHEXYL ACETATE

Structure

Physicochemical Descriptors

Cross References