EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	50MZ2KM0ZX
EPA CompTox	DTXSID30180627

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

50MZ2KM0ZX

EPA CompTox

DTXSID30180627


InChI Key	NMZOSOMVILZBJL-UHFFFAOYSA-N
Smiles	CC(=O)N1c2c(CCc3c1cc(Cl)cc3)cccc2
InChI	InChI=1S/C16H14ClNO/c1-11(19)18-15-5-3-2-4-12(15)6-7-13-8-9-14(17)10-16(13)18/h2-5,8-10H,6-7H2,1H3

InChI Key

NMZOSOMVILZBJL-UHFFFAOYSA-N

Smiles

CC(=O)N1c2c(CCc3c1cc(Cl)cc3)cccc2

InChI

InChI=1S/C16H14ClNO/c1-11(19)18-15-5-3-2-4-12(15)6-7-13-8-9-14(17)10-16(13)18/h2-5,8-10H,6-7H2,1H3

Property Name	Value
Molecular Formula	C16H14Cl1N1O1
Molecular Weight	271.08
AlogP	4.12
Hydrogen Bond Acceptor	1.0
Polar Surface Area	20.31
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H14Cl1N1O1

Molecular Weight

271.08

AlogP

4.12

Hydrogen Bond Acceptor

1.0

Polar Surface Area

20.31

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	25961-11-9
NORMAN SUSDAT
FDA SRS	50MZ2KM0ZX
PubChem	117681
ChemSpider	105165.0

Resources

Reference

CAS NUMBER

25961-11-9

NORMAN SUSDAT

FDA SRS

50MZ2KM0ZX

PubChem

117681

ChemSpider

105165.0

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

5-ACETYL-3-CHLORO-10,11-DIHYDRO-5H-DIBENZ(B,F)AZEPINE

Structure

Physicochemical Descriptors

Cross References