EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	66JKK43S1Z
EPA CompTox	DTXSID40897431

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

66JKK43S1Z

EPA CompTox

DTXSID40897431


InChI Key	AIZFEOPQVZBNGH-UHFFFAOYSA-N
Smiles	c1ccc(cc1)C2=NCC(=O)Nc3c2c4c(s3)CCCC4
InChI	InChI=1S/C17H16N2OS/c20-14-10-18-16(11-6-2-1-3-7-11)15-12-8-4-5-9-13(12)21-17(15)19-14/h1-3,6-7H,4-5,8-10H2,(H,19,20)

InChI Key

AIZFEOPQVZBNGH-UHFFFAOYSA-N

Smiles

c1ccc(cc1)C2=NCC(=O)Nc3c2c4c(s3)CCCC4

InChI

InChI=1S/C17H16N2OS/c20-14-10-18-16(11-6-2-1-3-7-11)15-12-8-4-5-9-13(12)21-17(15)19-14/h1-3,6-7H,4-5,8-10H2,(H,19,20)

Property Name	Value
Molecular Formula	C17H16N2OS
Molecular Weight	296.1
AlogP	4.07
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	44.95
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C17H16N2OS

Molecular Weight

296.1

AlogP

4.07

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

44.95

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	29462-18-8
NORMAN SUSDAT
FDA SRS	66JKK43S1Z
PubChem	135412795
ChemSpider	11248641.0

Resources

Reference

CAS NUMBER

29462-18-8

NORMAN SUSDAT

FDA SRS

66JKK43S1Z

PubChem

135412795

ChemSpider

11248641.0

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

BENTAZEPAM

Structure

Physicochemical Descriptors

Cross References