EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	68P0556B0U
EPA CompTox	DTXSID30868372

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

68P0556B0U

EPA CompTox

DTXSID30868372


InChI Key	XAXMYHMKTCNRRZ-UHFFFAOYSA-N
Smiles	OC1N=C(c2ccccc2F)c2cc(Cl)ccc2N(CCC#N)C1=O
InChI	InChI=1S/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2

InChI Key

XAXMYHMKTCNRRZ-UHFFFAOYSA-N

Smiles

OC1N=C(c2ccccc2F)c2cc(Cl)ccc2N(CCC#N)C1=O

InChI

InChI=1S/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2

Property Name	Value
Molecular Formula	C18H13Cl1F1N3O2
Molecular Weight	357.07
AlogP	2.9
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	76.69
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C18H13Cl1F1N3O2

Molecular Weight

357.07

AlogP

2.9

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

76.69

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	75696-02-5
NORMAN SUSDAT
FDA SRS	68P0556B0U
PubChem	3033621
ChemSpider	2298251.0

Resources

Reference

CAS NUMBER

75696-02-5

NORMAN SUSDAT

FDA SRS

68P0556B0U

PubChem

3033621

ChemSpider

2298251.0

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

CINOLAZEPAM

Structure

Physicochemical Descriptors

Cross References