EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3MF3ZSQ8A6
EPA CompTox	DTXSID00182976

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3MF3ZSQ8A6

EPA CompTox

DTXSID00182976


InChI Key	RMBZFWLMYVPNGI-UHFFFAOYSA-N
Smiles	ClCC(=O)n1c2c(cccc2)c(=O)[nH]c2cccnc12
InChI	InChI=1S/C14H10ClN3O2/c15-8-12(19)18-11-6-2-1-4-9(11)14(20)17-10-5-3-7-16-13(10)18/h1-7H,8H2,(H,17,20)

InChI Key

RMBZFWLMYVPNGI-UHFFFAOYSA-N

Smiles

ClCC(=O)n1c2c(cccc2)c(=O)[nH]c2cccnc12

InChI

InChI=1S/C14H10ClN3O2/c15-8-12(19)18-11-6-2-1-4-9(11)14(20)17-10-5-3-7-16-13(10)18/h1-7H,8H2,(H,17,20)

Property Name	Value
Molecular Formula	C14H10Cl1N3O2
Molecular Weight	287.05
AlogP	2.93
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	65.79
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H10Cl1N3O2

Molecular Weight

287.05

AlogP

2.93

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

65.79

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	28797-48-0
NORMAN SUSDAT
FDA SRS	3MF3ZSQ8A6
PubChem	120053
ChemSpider	6246.0

Resources

Reference

CAS NUMBER

28797-48-0

NORMAN SUSDAT

FDA SRS

3MF3ZSQ8A6

PubChem

120053

ChemSpider

6246.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

11-(CHLOROACETYL)-5,11-DIHYDRO-6H-PYRIDO(2,3-B)(1,4)BENZODIAZEPIN-6-ONE

Structure

Physicochemical Descriptors

Cross References