EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PUB2MLM8PM
EPA CompTox	DTXSID10213220

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PUB2MLM8PM

EPA CompTox

DTXSID10213220


InChI Key	DKRYRFRNGLTDMB-UHFFFAOYSA-N
Smiles	COc1c(cc(CCl)cc1)[N+](=O)[O-]
InChI	InChI=1S/C8H8ClNO3/c1-13-8-3-2-6(5-9)4-7(8)10(11)12/h2-4H,5H2,1H3

InChI Key

DKRYRFRNGLTDMB-UHFFFAOYSA-N

Smiles

COc1c(cc(CCl)cc1)[N+](=O)[O-]

InChI

InChI=1S/C8H8ClNO3/c1-13-8-3-2-6(5-9)4-7(8)10(11)12/h2-4H,5H2,1H3

Property Name	Value
Molecular Formula	C8H8Cl1N1O3
Molecular Weight	201.02
AlogP	2.34
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	52.37
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H8Cl1N1O3

Molecular Weight

201.02

AlogP

2.34

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

52.37

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	6378-19-4
NORMAN SUSDAT
FDA SRS	PUB2MLM8PM
PubChem	80785
ChemSpider	72939.0

Resources

Reference

CAS NUMBER

6378-19-4

NORMAN SUSDAT

FDA SRS

PUB2MLM8PM

PubChem

80785

ChemSpider

72939.0

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

4-(CHLOROMETHYL)-2-NITROANISOLE

Structure

Physicochemical Descriptors

Cross References