EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	G4TBP2N4FL
EPA CompTox	DTXSID5061407

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

G4TBP2N4FL

EPA CompTox

DTXSID5061407


InChI Key	JXIJUAWSDBACEB-UHFFFAOYSA-N
Smiles	COc1cc(ccc1Cl)[N+](=O)[O-]
InChI	InChI=1S/C7H6ClNO3/c1-12-7-4-5(9(10)11)2-3-6(7)8/h2-4H,1H3

InChI Key

JXIJUAWSDBACEB-UHFFFAOYSA-N

Smiles

COc1cc(ccc1Cl)[N+](=O)[O-]

InChI

InChI=1S/C7H6ClNO3/c1-12-7-4-5(9(10)11)2-3-6(7)8/h2-4H,1H3

Property Name	Value
Molecular Formula	C7H6Cl1N1O3
Molecular Weight	187.0
AlogP	2.26
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	52.37
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H6Cl1N1O3

Molecular Weight

187.0

AlogP

2.26

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

52.37

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	1009-36-5
NORMAN SUSDAT
FDA SRS	G4TBP2N4FL
PubChem	70519
ChemSpider	63691.0

Resources

Reference

CAS NUMBER

1009-36-5

NORMAN SUSDAT

FDA SRS

G4TBP2N4FL

PubChem

70519

ChemSpider

63691.0

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-CHLORO-5-NITROANISOLE

Structure

Physicochemical Descriptors

Cross References