EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1I9001LWY8
EPA CompTox	DTXSID0042616

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1I9001LWY8

EPA CompTox

DTXSID0042616


InChI Key	JNNOSTQEZICQQP-UHFFFAOYSA-N
Smiles	C1CN(CCN1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42
InChI	InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19-20H,7-10H2

InChI Key

JNNOSTQEZICQQP-UHFFFAOYSA-N

Smiles

C1CN(CCN1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42

InChI

InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19-20H,7-10H2

Property Name	Value
Molecular Formula	C17H17Cl1N4
Molecular Weight	312.11
AlogP	3.38
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Polar Surface Area	39.66
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C17H17Cl1N4

Molecular Weight

312.11

AlogP

3.38

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Polar Surface Area

39.66

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	6104-71-8
NORMAN SUSDAT
FDA SRS	1I9001LWY8
PubChem	135409468
ChemSpider	14126465.0

Resources

Reference

CAS NUMBER

6104-71-8

NORMAN SUSDAT

FDA SRS

1I9001LWY8

PubChem

135409468

ChemSpider

14126465.0

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, 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

N-DESMETHYLCLOZAPINE

Structure

Physicochemical Descriptors

Cross References