EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B7TH8BW2W5
EPA CompTox	DTXSID4068379

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B7TH8BW2W5

EPA CompTox

DTXSID4068379


InChI Key	MNEAZOGMEQUJER-UHFFFAOYSA-N
Smiles	O=C(Cc1ccccc1)OC2CCCCC2
InChI	InChI=1S/C14H18O2/c15-14(11-12-7-3-1-4-8-12)16-13-9-5-2-6-10-13/h1,3-4,7-8,13H,2,5-6,9-11H2

InChI Key

MNEAZOGMEQUJER-UHFFFAOYSA-N

Smiles

O=C(Cc1ccccc1)OC2CCCCC2

InChI

InChI=1S/C14H18O2/c15-14(11-12-7-3-1-4-8-12)16-13-9-5-2-6-10-13/h1,3-4,7-8,13H,2,5-6,9-11H2

Property Name	Value
Molecular Formula	C14H18O2
Molecular Weight	218.13
AlogP	3.11
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	26.3
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H18O2

Molecular Weight

218.13

AlogP

3.11

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

26.3

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	42288-75-5
NORMAN SUSDAT
FDA SRS	B7TH8BW2W5
PubChem	96325
ChemSpider	86951.0

Resources

Reference

CAS NUMBER

42288-75-5

NORMAN SUSDAT

FDA SRS

B7TH8BW2W5

PubChem

96325

ChemSpider

86951.0

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

BENZENEACETIC ACID, CYCLOHEXYL ESTER

Structure

Physicochemical Descriptors

Cross References