EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S23ZR6J4GW
EPA CompTox	DTXSID5024471

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S23ZR6J4GW

EPA CompTox

DTXSID5024471


InChI Key	ZARYBZGMUVAJMK-UHFFFAOYSA-N
Smiles	Nc1c(O)cc(c(Cl)c1)[N+](=O)[O-]
InChI	InChI=1S/C6H5ClN2O3/c7-3-1-4(8)6(10)2-5(3)9(11)12/h1-2,10H,8H2

InChI Key

ZARYBZGMUVAJMK-UHFFFAOYSA-N

Smiles

Nc1c(O)cc(c(Cl)c1)[N+](=O)[O-]

InChI

InChI=1S/C6H5ClN2O3/c7-3-1-4(8)6(10)2-5(3)9(11)12/h1-2,10H,8H2

Property Name	Value
Molecular Formula	C6H5Cl1N2O3
Molecular Weight	188.0
AlogP	1.54
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	89.39
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C6H5Cl1N2O3

Molecular Weight

188.0

AlogP

1.54

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

89.39

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	6358-07-2
NORMAN SUSDAT
FDA SRS	S23ZR6J4GW
PubChem	3894848
ChemSpider	3118632.0

Resources

Reference

CAS NUMBER

6358-07-2

NORMAN SUSDAT

FDA SRS

S23ZR6J4GW

PubChem

3894848

ChemSpider

3118632.0

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-AMINO-4-CHLORO-5-NITROPHENOL

Structure

Physicochemical Descriptors

Cross References