EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	00T9G32ZVH
EPA CompTox	DTXSID40866127

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

00T9G32ZVH

EPA CompTox

DTXSID40866127


InChI Key	BYUAWKXUYPHXSR-UHFFFAOYSA-N
Smiles	ClC1=CC=C2C(=C1)CCC3=CC=CN=C3C2CCN(C)C
InChI	InChI=1/C18H21ClN2/c1-21(2)11-9-17-16-8-7-15(19)12-14(16)6-5-13-4-3-10-20-18(13)17/h3-4,7-8,10,12,17H,5-6,9,11H2,1-2H3

InChI Key

BYUAWKXUYPHXSR-UHFFFAOYSA-N

Smiles

ClC1=CC=C2C(=C1)CCC3=CC=CN=C3C2CCN(C)C

InChI

InChI=1/C18H21ClN2/c1-21(2)11-9-17-16-8-7-15(19)12-14(16)6-5-13-4-3-10-20-18(13)17/h3-4,7-8,10,12,17H,5-6,9,11H2,1-2H3

Property Name	Value
Molecular Formula	C18H21ClN2
Molecular Weight	300.14
AlogP	3.92
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	16.13
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H21ClN2

Molecular Weight

300.14

AlogP

3.92

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

16.13

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	47135-88-6
NORMAN SUSDAT
FDA SRS	00T9G32ZVH
PubChem	167456

Resources

Reference

CAS NUMBER

47135-88-6

NORMAN SUSDAT

FDA SRS

00T9G32ZVH

PubChem

167456

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

CLOSIRAMINE

Structure

Physicochemical Descriptors

Cross References