EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1961BJU91F
EPA CompTox	DTXSID5041699

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1961BJU91F

EPA CompTox

DTXSID5041699


InChI Key	BYYMILHAKOURNM-UHFFFAOYSA-N
Smiles	CC(C#C)N(C)C(=O)Nc1ccc(Cl)cc1
InChI	InChI=1S/C12H13ClN2O/c1-4-9(2)15(3)12(16)14-11-7-5-10(13)6-8-11/h1,5-9H,2-3H3,(H,14,16)

InChI Key

BYYMILHAKOURNM-UHFFFAOYSA-N

Smiles

CC(C#C)N(C)C(=O)Nc1ccc(Cl)cc1

InChI

InChI=1S/C12H13ClN2O/c1-4-9(2)15(3)12(16)14-11-7-5-10(13)6-8-11/h1,5-9H,2-3H3,(H,14,16)

Property Name	Value
Molecular Formula	C12H13Cl1N2O1
Molecular Weight	236.07
AlogP	2.83
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	32.34
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H13Cl1N2O1

Molecular Weight

236.07

AlogP

2.83

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

32.34

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	3766-60-7
NORMAN SUSDAT
FDA SRS	1961BJU91F
PubChem	19587
ChemSpider	18451.0

Resources

Reference

CAS NUMBER

3766-60-7

NORMAN SUSDAT

FDA SRS

1961BJU91F

PubChem

19587

ChemSpider

18451.0

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

BUTURON

Structure

Physicochemical Descriptors

Cross References