EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5T63XHT64O
EPA CompTox	DTXSID40145863

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5T63XHT64O

EPA CompTox

DTXSID40145863


InChI Key	MZJHBUKIOBJCAW-UHFFFAOYSA-N
Smiles	CCN(CC)C(=O)c1ccccc1Cl
InChI	InChI=1S/C11H14ClNO/c1-3-13(4-2)11(14)9-7-5-6-8-10(9)12/h5-8H,3-4H2,1-2H3

InChI Key

MZJHBUKIOBJCAW-UHFFFAOYSA-N

Smiles

CCN(CC)C(=O)c1ccccc1Cl

InChI

InChI=1S/C11H14ClNO/c1-3-13(4-2)11(14)9-7-5-6-8-10(9)12/h5-8H,3-4H2,1-2H3

Property Name	Value
Molecular Formula	C11H14Cl1N1O1
Molecular Weight	211.08
AlogP	2.82
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	20.31
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H14Cl1N1O1

Molecular Weight

211.08

AlogP

2.82

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

20.31

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	10345-79-6
NORMAN SUSDAT
FDA SRS	5T63XHT64O
PubChem	82566
ChemSpider	74511.0

Resources

Reference

CAS NUMBER

10345-79-6

NORMAN SUSDAT

FDA SRS

5T63XHT64O

PubChem

82566

ChemSpider

74511.0

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

2-CHLORO-N,N-DIETHYLBENZAMIDE

Structure

Physicochemical Descriptors

Cross References