EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9Y9J2J74TO
EPA CompTox	DTXSID001009897

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9Y9J2J74TO

EPA CompTox

DTXSID001009897


InChI Key	STBZIDOIKQNFCQ-HSALFYBXSA-N
Smiles	OC1=CC=C2C(=C1)C34CCN(CC5CC5)C(C2)C4(O)CCCC3
InChI	InChI=1/C20H27NO2/c22-16-6-5-15-11-18-20(23)8-2-1-7-19(20,17(15)12-16)9-10-21(18)13-14-3-4-14/h5-6,12,14,18,22-23H,1-4,7-11,13H2

InChI Key

STBZIDOIKQNFCQ-HSALFYBXSA-N

Smiles

OC1=CC=C2C(=C1)C34CCN(CC5CC5)C(C2)C4(O)CCCC3

InChI

InChI=1/C20H27NO2/c22-16-6-5-15-11-18-20(23)8-2-1-7-19(20,17(15)12-16)9-10-21(18)13-14-3-4-14/h5-6,12,14,18,22-23H,1-4,7-11,13H2

Property Name	Value
Molecular Formula	C20H27NO2
Molecular Weight	313.2
AlogP	2.98
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	43.7
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C20H27NO2

Molecular Weight

313.2

AlogP

2.98

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

43.7

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	42281-59-4
NORMAN SUSDAT
FDA SRS	9Y9J2J74TO
PubChem	5361090

Resources

Reference

CAS NUMBER

42281-59-4

NORMAN SUSDAT

FDA SRS

9Y9J2J74TO

PubChem

5361090

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

OXILORPHAN

Structure

Physicochemical Descriptors

Cross References