EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U6Z73N36V0
EPA CompTox	DTXSID50878519

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U6Z73N36V0

EPA CompTox

DTXSID50878519


InChI Key	NLBUEDSBXVNAPB-DFQSSKMNSA-N
Smiles	OC1=CC=C2C(=C1)C34CCN(CC5CC5)C(C2)C4CCCC3
InChI	InChI=1/C20H27NO/c22-16-7-6-15-11-19-17-3-1-2-8-20(17,18(15)12-16)9-10-21(19)13-14-4-5-14/h6-7,12,14,17,19,22H,1-5,8-11,13H2

InChI Key

NLBUEDSBXVNAPB-DFQSSKMNSA-N

Smiles

OC1=CC=C2C(=C1)C34CCN(CC5CC5)C(C2)C4CCCC3

InChI

InChI=1/C20H27NO/c22-16-7-6-15-11-19-17-3-1-2-8-20(17,18(15)12-16)9-10-21(19)13-14-4-5-14/h6-7,12,14,17,19,22H,1-5,8-11,13H2

Property Name	Value
Molecular Formula	C20H27NO
Molecular Weight	297.21
AlogP	3.86
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	23.47
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C20H27NO

Molecular Weight

297.21

AlogP

3.86

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

23.47

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	4163-15-9
NORMAN SUSDAT
FDA SRS	U6Z73N36V0
PubChem	5359966

Resources

Reference

CAS NUMBER

4163-15-9

NORMAN SUSDAT

FDA SRS

U6Z73N36V0

PubChem

5359966

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

17-(CYCLOPROPYLMETHYL)MORPHINAN-3-OL

Structure

Physicochemical Descriptors

Cross References