EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CHZ4DJ2FT2
EPA CompTox	DTXSID90177194

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CHZ4DJ2FT2

EPA CompTox

DTXSID90177194


InChI Key	JOHUAELJNSBTGS-UHFFFAOYSA-N
Smiles	O=C(OC(=O)C1CCCCC1)C1CCCCC1
InChI	InChI=1S/C14H22O3/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h11-12H,1-10H2

InChI Key

JOHUAELJNSBTGS-UHFFFAOYSA-N

Smiles

O=C(OC(=O)C1CCCCC1)C1CCCCC1

InChI

InChI=1S/C14H22O3/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h11-12H,1-10H2

Property Name	Value
Molecular Formula	C14H22O3
Molecular Weight	238.16
AlogP	3.22
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	43.37
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H22O3

Molecular Weight

238.16

AlogP

3.22

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

43.37

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	22651-87-2
NORMAN SUSDAT
FDA SRS	CHZ4DJ2FT2
PubChem	89781
ChemSpider	81038.0

Resources

Reference

CAS NUMBER

22651-87-2

NORMAN SUSDAT

FDA SRS

CHZ4DJ2FT2

PubChem

89781

ChemSpider

81038.0

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

CYCLOHEXANECARBOXYLIC ANHYDRIDE

Structure

Physicochemical Descriptors

Cross References