EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RY3X65PLU4
EPA CompTox	DTXSID10192723

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RY3X65PLU4

EPA CompTox

DTXSID10192723


InChI Key	AGYLEAJVAFGNEF-UHFFFAOYSA-N
Smiles	Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)Cl
InChI	InChI=1S/C8H5ClN2O5/c1-4-6(8(9)12)2-5(10(13)14)3-7(4)11(15)16/h2-3H,1H3

InChI Key

AGYLEAJVAFGNEF-UHFFFAOYSA-N

Smiles

Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)Cl

InChI

InChI=1S/C8H5ClN2O5/c1-4-6(8(9)12)2-5(10(13)14)3-7(4)11(15)16/h2-3H,1H3

Property Name	Value
Molecular Formula	C8H5Cl1N2O5
Molecular Weight	243.99
AlogP	2.19
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	3.0
Polar Surface Area	103.35
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C8H5Cl1N2O5

Molecular Weight

243.99

AlogP

2.19

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

3.0

Polar Surface Area

103.35

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	39614-85-2
NORMAN SUSDAT
FDA SRS	RY3X65PLU4
PubChem	3016096
ChemSpider	2284100.0

Resources

Reference

CAS NUMBER

39614-85-2

NORMAN SUSDAT

FDA SRS

RY3X65PLU4

PubChem

3016096

ChemSpider

2284100.0

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

2-METHYL-3,5-DINITROBENZOYL CHLORIDE

Structure

Physicochemical Descriptors

Cross References