EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	27C6NY666U
EPA CompTox	DTXSID30465820

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

27C6NY666U

EPA CompTox

DTXSID30465820


InChI Key	JAWLWNKATJAODJ-UHFFFAOYSA-N
Smiles	CN(C(=O)CCl)c1ccc(cc1)[N+]([O-])=O
InChI	InChI=1S/C9H9ClN2O3/c1-11(9(13)6-10)7-2-4-8(5-3-7)12(14)15/h2-5H,6H2,1H3

InChI Key

JAWLWNKATJAODJ-UHFFFAOYSA-N

Smiles

CN(C(=O)CCl)c1ccc(cc1)[N+]([O-])=O

InChI

InChI=1S/C9H9ClN2O3/c1-11(9(13)6-10)7-2-4-8(5-3-7)12(14)15/h2-5H,6H2,1H3

Property Name	Value
Molecular Formula	C9H9Cl1N2O3
Molecular Weight	228.03
AlogP	1.8
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	63.45
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C9H9Cl1N2O3

Molecular Weight

228.03

AlogP

1.8

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

63.45

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	2653-16-9
NORMAN SUSDAT
FDA SRS	27C6NY666U
PubChem	11436129
ChemSpider	9610993.0

Resources

Reference

CAS NUMBER

2653-16-9

NORMAN SUSDAT

FDA SRS

27C6NY666U

PubChem

11436129

ChemSpider

9610993.0

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...

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Last update: Monday, 3 November 2025

2-CHLORO-N-METHYL-N-(4-NITROPHENYL)ACETAMIDE

Structure

Physicochemical Descriptors

Cross References