EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4MXN71654X
EPA CompTox	DTXSID4042200

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4MXN71654X

EPA CompTox

DTXSID4042200


InChI Key	CCGPUGMWYLICGL-UHFFFAOYSA-N
Smiles	CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
InChI	InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17)

InChI Key

CCGPUGMWYLICGL-UHFFFAOYSA-N

Smiles

CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1

InChI

InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17)

Property Name	Value
Molecular Formula	C12H16Cl2N2O1
Molecular Weight	274.06
AlogP	4.27
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	35.83
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H16Cl2N2O1

Molecular Weight

274.06

AlogP

4.27

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

35.83

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	555-37-3
NORMAN SUSDAT
FDA SRS	4MXN71654X
PubChem	11145
ChemSpider	10672.0

Resources

Reference

CAS NUMBER

555-37-3

NORMAN SUSDAT

FDA SRS

4MXN71654X

PubChem

11145

ChemSpider

10672.0

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

NEBURON

Structure

Physicochemical Descriptors

Cross References