EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ROT0W051KU
EPA CompTox	DTXSID00173849

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ROT0W051KU

EPA CompTox

DTXSID00173849


InChI Key	QCIWHVKGVVQHIY-UHFFFAOYSA-N
Smiles	OC(=O)c1ccc(cc1)C1CCCCC1
InChI	InChI=1S/C13H16O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5H2,(H,14,15)

InChI Key

QCIWHVKGVVQHIY-UHFFFAOYSA-N

Smiles

OC(=O)c1ccc(cc1)C1CCCCC1

InChI

InChI=1S/C13H16O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5H2,(H,14,15)

Property Name	Value
Molecular Formula	C13H16O2
Molecular Weight	204.12
AlogP	3.43
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	37.3
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H16O2

Molecular Weight

204.12

AlogP

3.43

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

37.3

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	20029-52-1
NORMAN SUSDAT
FDA SRS	ROT0W051KU
PubChem	88337
ChemSpider	61428.0

Resources

Reference

CAS NUMBER

20029-52-1

NORMAN SUSDAT

FDA SRS

ROT0W051KU

PubChem

88337

ChemSpider

61428.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

4-CYCLOHEXYLBENZOIC ACID

Structure

Physicochemical Descriptors

Cross References