EcoDrugPlus


Molecule Category	Free-form
UNII	X3H8PW2GC4
EPA CompTox	DTXSID9025742
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Molecule Category

Free-form

UNII

EPA CompTox

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	SKDHHIUENRGTHK-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1ccc(cc1)C(=O)Cl
InChI	InChI=1S/C7H4ClNO3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H

InChI Key

SKDHHIUENRGTHK-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C7H4ClNO3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H

Property Name	Value
Molecular Formula	C7H4ClNO3
Molecular Weight	185.56
AlogP	1.93
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	62.89
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H4ClNO3

Molecular Weight

185.56

AlogP

1.93

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

62.89

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	122-04-3
ChEMBL	CHEMBL1599838
FDA SRS	X3H8PW2GC4
PubChem	8502
SureChEMBL	SCHEMBL43141
ZINC	ZINC01680883

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PubChem

SureChEMBL

ZINC

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

4-NITROBENZOYL CHLORIDE

Structure

Physicochemical Descriptors

Cross References