EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	343211YULR

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

343211YULR


InChI Key	KEGXZMYUWWCZMI-UHFFFAOYSA-N
Smiles	CN1c2ccccc2C(=NCC1(Cl)CO)c3ccccc3Cl
InChI	InChI=1S/C17H16Cl2N2O/c1-21-15-9-5-3-7-13(15)16(20-10-17(21,19)11-22)12-6-2-4-8-14(12)18/h2-9,22H,10-11H2,1H3

InChI Key

KEGXZMYUWWCZMI-UHFFFAOYSA-N

Smiles

CN1c2ccccc2C(=NCC1(Cl)CO)c3ccccc3Cl

InChI

InChI=1S/C17H16Cl2N2O/c1-21-15-9-5-3-7-13(15)16(20-10-17(21,19)11-22)12-6-2-4-8-14(12)18/h2-9,22H,10-11H2,1H3

Property Name	Value
Molecular Formula	C17H16Cl2N2O1
Molecular Weight	334.06
AlogP	3.55
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	35.83
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C17H16Cl2N2O1

Molecular Weight

334.06

AlogP

3.55

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

35.83

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	51037-88-8
NORMAN SUSDAT
FDA SRS	343211YULR

Resources

Reference

CAS NUMBER

51037-88-8

NORMAN SUSDAT

FDA SRS

343211YULR

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...

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

Last update: Monday, 3 November 2025

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Structure

Physicochemical Descriptors

Cross References