EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5286RBZ882
EPA CompTox	DTXSID3023475

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5286RBZ882

EPA CompTox

DTXSID3023475


InChI Key	MFZOSKPPVCIFMT-UHFFFAOYSA-N
Smiles	Clc1cc2c(cc1)N(CC#C)C(=O)CN=C2c1ccccc1
InChI	InChI=1S/C18H13ClN2O/c1-2-10-21-16-9-8-14(19)11-15(16)18(20-12-17(21)22)13-6-4-3-5-7-13/h1,3-9,11H,10,12H2

InChI Key

MFZOSKPPVCIFMT-UHFFFAOYSA-N

Smiles

Clc1cc2c(cc1)N(CC#C)C(=O)CN=C2c1ccccc1

InChI

InChI=1S/C18H13ClN2O/c1-2-10-21-16-9-8-14(19)11-15(16)18(20-12-17(21)22)13-6-4-3-5-7-13/h1,3-9,11H,10,12H2

Property Name	Value
Molecular Formula	C18H13Cl1N2O1
Molecular Weight	308.07
AlogP	3.16
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	32.67
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H13Cl1N2O1

Molecular Weight

308.07

AlogP

3.16

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

32.67

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	52463-83-9
NORMAN SUSDAT
FDA SRS	5286RBZ882
PubChem	40391
ChemSpider	36899.0

Resources

Reference

CAS NUMBER

52463-83-9

NORMAN SUSDAT

FDA SRS

5286RBZ882

PubChem

40391

ChemSpider

36899.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

PINAZEPAM

Structure

Physicochemical Descriptors

Cross References