EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	74PC7TJ1MI
EPA CompTox	DTXSID40183886

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

74PC7TJ1MI

EPA CompTox

DTXSID40183886


InChI Key	PJNPZIYGODMAQE-UHFFFAOYSA-N
Smiles	Oc1ccc(cc1CCl)[N+](=O)[O-]
InChI	InChI=1S/C7H6ClNO3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,10H,4H2

InChI Key

PJNPZIYGODMAQE-UHFFFAOYSA-N

Smiles

Oc1ccc(cc1CCl)[N+](=O)[O-]

InChI

InChI=1S/C7H6ClNO3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,10H,4H2

Property Name	Value
Molecular Formula	C7H6Cl1N1O3
Molecular Weight	187.0
AlogP	2.04
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	63.37
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H6Cl1N1O3

Molecular Weight

187.0

AlogP

2.04

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

63.37

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	2973-19-5
NORMAN SUSDAT
FDA SRS	74PC7TJ1MI
PubChem	76305
ChemSpider	68783.0

Resources

Reference

CAS NUMBER

2973-19-5

NORMAN SUSDAT

FDA SRS

74PC7TJ1MI

PubChem

76305

ChemSpider

68783.0

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, 2-(CHLOROMETHYL)-4-NITRO-

Structure

Physicochemical Descriptors

Cross References