EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H3ZW9L4JUQ
EPA CompTox	DTXSID70229908

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H3ZW9L4JUQ

EPA CompTox

DTXSID70229908


InChI Key	IKARRQFFZRTPEB-UHFFFAOYSA-N
Smiles	CC(C)(C)c1c(OC(=O)c2cccnc2)ccc(c1)C1CCCCC1
InChI	InChI=1S/C22H27NO2/c1-22(2,3)19-14-17(16-8-5-4-6-9-16)11-12-20(19)25-21(24)18-10-7-13-23-15-18/h7,10-16H,4-6,8-9H2,1-3H3

InChI Key

IKARRQFFZRTPEB-UHFFFAOYSA-N

Smiles

CC(C)(C)c1c(OC(=O)c2cccnc2)ccc(c1)C1CCCCC1

InChI

InChI=1S/C22H27NO2/c1-22(2,3)19-14-17(16-8-5-4-6-9-16)11-12-20(19)25-21(24)18-10-7-13-23-15-18/h7,10-16H,4-6,8-9H2,1-3H3

Property Name	Value
Molecular Formula	C22H27N1O2
Molecular Weight	337.2
AlogP	5.65
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	39.19
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C22H27N1O2

Molecular Weight

337.2

AlogP

5.65

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

39.19

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	79781-87-6
NORMAN SUSDAT
FDA SRS	H3ZW9L4JUQ
PubChem	198586
ChemSpider	171882.0

Resources

Reference

CAS NUMBER

79781-87-6

NORMAN SUSDAT

FDA SRS

H3ZW9L4JUQ

PubChem

198586

ChemSpider

171882.0

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

3-PYRIDINECARBOXYLIC ACID, 4-CYCLOHEXYL-2-(1,1-DIMETHYLETHYL)PHENYL ESTER

Structure

Physicochemical Descriptors

Cross References