EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H00DZV8M7P
EPA CompTox	DTXSID30183077

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H00DZV8M7P

EPA CompTox

DTXSID30183077


InChI Key	FPRDNGOSKVGXHA-UHFFFAOYSA-N
Smiles	CN1c2ccc(Cl)cc2C(=[N+]([O-])CC1=O)c1ccccc1
InChI	InChI=1S/C16H13ClN2O2/c1-18-14-8-7-12(17)9-13(14)16(19(21)10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3

InChI Key

FPRDNGOSKVGXHA-UHFFFAOYSA-N

Smiles

CN1c2ccc(Cl)cc2C(=[N+]([O-])CC1=O)c1ccccc1

InChI

InChI=1S/C16H13ClN2O2/c1-18-14-8-7-12(17)9-13(14)16(19(21)10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3

Property Name	Value
Molecular Formula	C16H13Cl1N2O2
Molecular Weight	300.07
AlogP	2.66
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	46.38
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H13Cl1N2O2

Molecular Weight

300.07

AlogP

2.66

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

46.38

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	2888-64-4
NORMAN SUSDAT
FDA SRS	H00DZV8M7P
PubChem	72793
ChemSpider	65629.0

Resources

Reference

CAS NUMBER

2888-64-4

NORMAN SUSDAT

FDA SRS

H00DZV8M7P

PubChem

72793

ChemSpider

65629.0

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

DIAZEPAM N-OXIDE

Structure

Physicochemical Descriptors

Cross References