EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Z1AVV7G894
EPA CompTox	DTXSID90232919

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Z1AVV7G894

EPA CompTox

DTXSID90232919


InChI Key	XXUNKTOVRVXXGY-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cccc(Cl)c1COC(=O)C=C
InChI	InChI=1S/C10H8ClNO4/c1-2-10(13)16-6-7-8(11)4-3-5-9(7)12(14)15/h2-5H,1,6H2

InChI Key

XXUNKTOVRVXXGY-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cccc(Cl)c1COC(=O)C=C

InChI

InChI=1S/C10H8ClNO4/c1-2-10(13)16-6-7-8(11)4-3-5-9(7)12(14)15/h2-5H,1,6H2

Property Name	Value
Molecular Formula	C10H8Cl1N1O4
Molecular Weight	241.01
AlogP	2.48
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	69.44
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C10H8Cl1N1O4

Molecular Weight

241.01

AlogP

2.48

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

69.44

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	84029-89-0
NORMAN SUSDAT
FDA SRS	Z1AVV7G894
PubChem	3019605
ChemSpider	2286742.0

Resources

Reference

CAS NUMBER

84029-89-0

NORMAN SUSDAT

FDA SRS

Z1AVV7G894

PubChem

3019605

ChemSpider

2286742.0

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

(2-CHLORO-6-NITROPHENYL)METHYL ACRYLATE

Structure

Physicochemical Descriptors

Cross References