EcoDrugPlus


Keyword(s):	Indoor Environment Substances
Molecule Category	Free-form
UNII	PDA15MV7IO
EPA CompTox	DTXSID80195822

Keyword(s):

Indoor Environment Substances

Molecule Category

Free-form

UNII

PDA15MV7IO

EPA CompTox

DTXSID80195822


InChI Key	QTDXSEZXAPHVBI-UHFFFAOYSA-N
Smiles	CC1CCC(CC1)C(=O)O
InChI	InChI=1S/C8H14O2/c1-6-2-4-7(5-3-6)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/t6-,7-

InChI Key

QTDXSEZXAPHVBI-UHFFFAOYSA-N

Smiles

CC1CCC(CC1)C(=O)O

InChI

InChI=1S/C8H14O2/c1-6-2-4-7(5-3-6)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/t6-,7-

Property Name	Value
Molecular Formula	C8H14O2
Molecular Weight	142.1
AlogP	1.9
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	37.3
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H14O2

Molecular Weight

142.1

AlogP

1.9

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

37.3

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	4331-54-8
NORMAN SUSDAT
FDA SRS	PDA15MV7IO
PubChem	20330
ChemSpider	19154.0

Resources

Reference

CAS NUMBER

4331-54-8

NORMAN SUSDAT

FDA SRS

PDA15MV7IO

PubChem

20330

ChemSpider

19154.0

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

4-METHYLCYCLOHEXANECARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References