EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RN43209SMA
EPA CompTox	DTXSID10207366

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RN43209SMA

EPA CompTox

DTXSID10207366


InChI Key	LMUVYJCAFWGNSY-VIFPVBQESA-N
Smiles	C[C@H]1C(=O)Nc2ccc(cc2C(=N1)c3ccccc3Cl)[N+](=O)[O-]
InChI	InChI=1S/C16H12ClN3O3/c1-9-16(21)19-14-7-6-10(20(22)23)8-12(14)15(18-9)11-4-2-3-5-13(11)17/h2-9H,1H3,(H,19,21)/t9-/m0/s1

InChI Key

LMUVYJCAFWGNSY-VIFPVBQESA-N

Smiles

C[C@H]1C(=O)Nc2ccc(cc2C(=N1)c3ccccc3Cl)[N+](=O)[O-]

InChI

InChI=1S/C16H12ClN3O3/c1-9-16(21)19-14-7-6-10(20(22)23)8-12(14)15(18-9)11-4-2-3-5-13(11)17/h2-9H,1H3,(H,19,21)/t9-/m0/s1

Property Name	Value
Molecular Formula	C16H12ClN3O3
Molecular Weight	329.06
AlogP	4.08
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	88.09
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C16H12ClN3O3

Molecular Weight

329.06

AlogP

4.08

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

88.09

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	58662-84-3
NORMAN SUSDAT
FDA SRS	RN43209SMA
PubChem	3033985
ChemSpider	2298544.0

Resources

Reference

CAS NUMBER

58662-84-3

NORMAN SUSDAT

FDA SRS

RN43209SMA

PubChem

3033985

ChemSpider

2298544.0

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

MECLONAZEPAM

Structure

Physicochemical Descriptors

Cross References