EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C2N2B1303L
EPA CompTox	DTXSID40905121

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C2N2B1303L

EPA CompTox

DTXSID40905121


InChI Key	WABYCCJHARSRBH-UHFFFAOYSA-N
Smiles	COCC1CN=C(c2ccccc2Cl)c2cc(Br)ccc2N1C
InChI	InChI=1S/C18H18BrClN2O/c1-22-13(11-23-2)10-21-18(14-5-3-4-6-16(14)20)15-9-12(19)7-8-17(15)22/h3-9,13H,10-11H2,1-2H3

InChI Key

WABYCCJHARSRBH-UHFFFAOYSA-N

Smiles

COCC1CN=C(c2ccccc2Cl)c2cc(Br)ccc2N1C

InChI

InChI=1S/C18H18BrClN2O/c1-22-13(11-23-2)10-21-18(14-5-3-4-6-16(14)20)15-9-12(19)7-8-17(15)22/h3-9,13H,10-11H2,1-2H3

Property Name	Value
Molecular Formula	C18H18Br1Cl1N2O1
Molecular Weight	392.03
AlogP	4.4
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	24.83
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H18Br1Cl1N2O1

Molecular Weight

392.03

AlogP

4.4

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

24.83

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	84031-17-4
NORMAN SUSDAT
FDA SRS	C2N2B1303L
PubChem	71272
ChemSpider	64398.0

Resources

Reference

CAS NUMBER

84031-17-4

NORMAN SUSDAT

FDA SRS

C2N2B1303L

PubChem

71272

ChemSpider

64398.0

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

METACLAZEPAM

Structure

Physicochemical Descriptors

Cross References