EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S6ON6743TM

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S6ON6743TM


InChI Key	RGTPDNXJDCPXAB-UHFFFAOYSA-N
Smiles	CCCCCCCCN=C1C=CN(CCCCCCCC)C=C1
InChI	InChI=1S/C21H38N2/c1-3-5-7-9-11-13-17-22-21-15-19-23(20-16-21)18-14-12-10-8-6-4-2/h15-16,19-20H,3-14,17-18H2,1-2H3

InChI Key

RGTPDNXJDCPXAB-UHFFFAOYSA-N

Smiles

CCCCCCCCN=C1C=CN(CCCCCCCC)C=C1

InChI

InChI=1S/C21H38N2/c1-3-5-7-9-11-13-17-22-21-15-19-23(20-16-21)18-14-12-10-8-6-4-2/h15-16,19-20H,3-14,17-18H2,1-2H3

Property Name	Value
Molecular Formula	C21H38N2
Molecular Weight	318.3
AlogP	6.11
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	14.0
Polar Surface Area	17.29
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C21H38N2

Molecular Weight

318.3

AlogP

6.11

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

14.0

Polar Surface Area

17.29

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	103923-27-9
NORMAN SUSDAT
FDA SRS	S6ON6743TM

Resources

Reference

CAS NUMBER

103923-27-9

NORMAN SUSDAT

FDA SRS

S6ON6743TM

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...

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Last update: Monday, 3 November 2025

PIRTENIDINE

Structure

Physicochemical Descriptors

Cross References