EcoDrugPlus


Keyword(s):	Indoor Environment Substances
Molecule Category	Free-form
EPA CompTox	DTXSID70858853

Keyword(s):

Indoor Environment Substances

Molecule Category

Free-form

EPA CompTox

DTXSID70858853


InChI Key	SJOXEWUZWQYCGL-UHFFFAOYSA-N
Smiles	CC(C)C1CCC(C)CC1OC(=O)c2ccccc2O
InChI	InChI=1S/C17H24O3/c1-11(2)13-9-8-12(3)10-16(13)20-17(19)14-6-4-5-7-15(14)18/h4-7,11-13,16,18H,8-10H2,1-3H3

InChI Key

SJOXEWUZWQYCGL-UHFFFAOYSA-N

Smiles

CC(C)C1CCC(C)CC1OC(=O)c2ccccc2O

InChI

InChI=1S/C17H24O3/c1-11(2)13-9-8-12(3)10-16(13)20-17(19)14-6-4-5-7-15(14)18/h4-7,11-13,16,18H,8-10H2,1-3H3

Property Name	Value
Molecular Formula	C17H24O3
Molecular Weight	276.17
AlogP	4.01
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	46.53
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C17H24O3

Molecular Weight

276.17

AlogP

4.01

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

46.53

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	109423-22-5
NORMAN SUSDAT
PubChem	6970
ChemSpider	6704.0

Resources

Reference

CAS NUMBER

109423-22-5

NORMAN SUSDAT

PubChem

6970

ChemSpider

6704.0

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

5-METHYL-2-(PROPAN-2-YL)CYCLOHEXYL 2-HYDROXYBENZOATE

Structure

Physicochemical Descriptors

Cross References