EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PQ2QEV95F9
EPA CompTox	DTXSID7064572

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PQ2QEV95F9

EPA CompTox

DTXSID7064572


InChI Key	JBMGJOKJUYGIJH-UHFFFAOYSA-N
Smiles	Cc1cc(O)c(cc1Cl)[N+](=O)[O-]
InChI	InChI=1S/C7H6ClNO3/c1-4-2-7(10)6(9(11)12)3-5(4)8/h2-3,10H,1H3

InChI Key

JBMGJOKJUYGIJH-UHFFFAOYSA-N

Smiles

Cc1cc(O)c(cc1Cl)[N+](=O)[O-]

InChI

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

Property Name	Value
Molecular Formula	C7H6Cl1N1O3
Molecular Weight	187.0
AlogP	2.26
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	63.37
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H6Cl1N1O3

Molecular Weight

187.0

AlogP

2.26

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

63.37

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	7147-89-9
NORMAN SUSDAT
FDA SRS	PQ2QEV95F9
PubChem	23532
ChemSpider	22002.0

Resources

Reference

CAS NUMBER

7147-89-9

NORMAN SUSDAT

FDA SRS

PQ2QEV95F9

PubChem

23532

ChemSpider

22002.0

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

PHENOL, 4-CHLORO-5-METHYL-2-NITRO-

Structure

Physicochemical Descriptors

Cross References