EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F7P2N4H0H2
EPA CompTox	DTXSID10227968

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F7P2N4H0H2

EPA CompTox

DTXSID10227968


InChI Key	LNLMGKOHYYEWMY-UHFFFAOYSA-N
Smiles	Clc1ccc2NC(=N)CN(=O)=C(c3ccccc3)c2c1
InChI	InChI=1S/C15H12ClN3O/c16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)19(20)9-14(17)18-13/h1-8H,9H2,(H2,17,18)

InChI Key

LNLMGKOHYYEWMY-UHFFFAOYSA-N

Smiles

Clc1ccc2NC(=N)CN(=O)=C(c3ccccc3)c2c1

InChI

InChI=1S/C15H12ClN3O/c16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)19(20)9-14(17)18-13/h1-8H,9H2,(H2,17,18)

Property Name	Value
Molecular Formula	C15H12Cl1N3O1
Molecular Weight	285.07
AlogP	3.09
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	61.95
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H12Cl1N3O1

Molecular Weight

285.07

AlogP

3.09

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

61.95

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	7722-15-8
NORMAN SUSDAT
FDA SRS	F7P2N4H0H2
ChemSpider	10441296.0

Resources

Reference

CAS NUMBER

7722-15-8

NORMAN SUSDAT

FDA SRS

F7P2N4H0H2

ChemSpider

10441296.0

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

N-DEMETHYLCHLORDIAZEPOXIDE

Structure

Physicochemical Descriptors

Cross References