EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40160819

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40160819


InChI Key	RQHKZUBCUZVZEF-UHFFFAOYSA-N
Smiles	C1CCC(CC1)(C2=CC=CC=C2)C(=O)OCCN3CCOCC3
InChI	InChI=1S/C19H27NO3/c21-18(23-16-13-20-11-14-22-15-12-20)19(9-5-2-6-10-19)17-7-3-1-4-8-17/h1,3-4,7-8H,2,5-6,9-16H2

InChI Key

RQHKZUBCUZVZEF-UHFFFAOYSA-N

Smiles

C1CCC(CC1)(C2=CC=CC=C2)C(=O)OCCN3CCOCC3

InChI

InChI=1S/C19H27NO3/c21-18(23-16-13-20-11-14-22-15-12-20)19(9-5-2-6-10-19)17-7-3-1-4-8-17/h1,3-4,7-8H,2,5-6,9-16H2

Property Name	Value
Molecular Formula	C19H27N1O3
Molecular Weight	317.2
AlogP	2.76
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	38.77
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C19H27N1O3

Molecular Weight

317.2

AlogP

2.76

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

38.77

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	138847-85-5
NORMAN SUSDAT
PubChem	126402
ChemSpider	112335.0

Resources

Reference

CAS NUMBER

138847-85-5

NORMAN SUSDAT

PubChem

126402

ChemSpider

112335.0

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...

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

Last update: Monday, 3 November 2025

2-(4-MORPHOLINO)ETHYL-1-PHENYLCYCLOHEXANE-1-CARBOXYLATE

Structure

Physicochemical Descriptors

Cross References