EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TTJ4GD2P3W
EPA CompTox	DTXSID90159516

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TTJ4GD2P3W

EPA CompTox

DTXSID90159516


InChI Key	XZTUYISAOWDOSC-UHFFFAOYSA-N
Smiles	CNC(=O)N(C)c1ccc(Cl)cc1
InChI	InChI=1S/C9H11ClN2O/c1-11-9(13)12(2)8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)

InChI Key

XZTUYISAOWDOSC-UHFFFAOYSA-N

Smiles

CNC(=O)N(C)c1ccc(Cl)cc1

InChI

InChI=1S/C9H11ClN2O/c1-11-9(13)12(2)8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)

Property Name	Value
Molecular Formula	C9H11Cl1N2O1
Molecular Weight	198.06
AlogP	2.32
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	35.83
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H11Cl1N2O1

Molecular Weight

198.06

AlogP

2.32

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

35.83

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	13578-25-1
NORMAN SUSDAT
FDA SRS	TTJ4GD2P3W
PubChem	83593
ChemSpider	75322.0

Resources

Reference

CAS NUMBER

13578-25-1

NORMAN SUSDAT

FDA SRS

TTJ4GD2P3W

PubChem

83593

ChemSpider

75322.0

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

1-(4-CHLOROPHENYL)-1,3-DIMETHYLUREA

Structure

Physicochemical Descriptors

Cross References