EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9E75Q6SUUB
EPA CompTox	DTXSID0045090

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9E75Q6SUUB

EPA CompTox

DTXSID0045090


InChI Key	RQXCLMGKHJWMOA-UHFFFAOYSA-N
Smiles	OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1
InChI	InChI=1S/C20H25NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1-2,4-7,10-13,22H,3,8-9,14-17H2

InChI Key

RQXCLMGKHJWMOA-UHFFFAOYSA-N

Smiles

OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1

InChI

InChI=1S/C20H25NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1-2,4-7,10-13,22H,3,8-9,14-17H2

Property Name	Value
Molecular Formula	C20H25N1O1
Molecular Weight	295.19
AlogP	3.8
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	23.47
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C20H25N1O1

Molecular Weight

295.19

AlogP

3.8

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

23.47

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	511-45-5
NORMAN SUSDAT
FDA SRS	9E75Q6SUUB
PubChem	4904
ChemSpider	4735.0

Resources

Reference

CAS NUMBER

511-45-5

NORMAN SUSDAT

FDA SRS

9E75Q6SUUB

PubChem

4904

ChemSpider

4735.0

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

PRIDINOL

Structure

Physicochemical Descriptors

Cross References