EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0O6W0NP518
EPA CompTox	DTXSID50151218

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0O6W0NP518

EPA CompTox

DTXSID50151218


InChI Key	IDWVKNARDDZONS-UHFFFAOYSA-N
Smiles	CN(C)CCN1c2ccc(cc2Nc3ccccc3C1=O)Cl
InChI	InChI=1S/C17H18ClN3O/c1-20(2)9-10-21-16-8-7-12(18)11-15(16)19-14-6-4-3-5-13(14)17(21)22/h3-8,11,19H,9-10H2,1-2H3

InChI Key

IDWVKNARDDZONS-UHFFFAOYSA-N

Smiles

CN(C)CCN1c2ccc(cc2Nc3ccccc3C1=O)Cl

InChI

InChI=1S/C17H18ClN3O/c1-20(2)9-10-21-16-8-7-12(18)11-15(16)19-14-6-4-3-5-13(14)17(21)22/h3-8,11,19H,9-10H2,1-2H3

Property Name	Value
Molecular Formula	C17H18ClN3O
Molecular Weight	315.11
AlogP	3.61
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	35.58
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C17H18ClN3O

Molecular Weight

315.11

AlogP

3.61

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

35.58

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	1159-93-9
NORMAN SUSDAT
FDA SRS	0O6W0NP518
PubChem	14396
ChemSpider	13752.0

Resources

Reference

CAS NUMBER

1159-93-9

NORMAN SUSDAT

FDA SRS

0O6W0NP518

PubChem

14396

ChemSpider

13752.0

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

CLOBENZEPAM

Structure

Physicochemical Descriptors

Cross References