EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	36WLM45T7L
EPA CompTox	DTXSID6060686

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

36WLM45T7L

EPA CompTox

DTXSID6060686


InChI Key	PXSGFTWBZNPNIC-UHFFFAOYSA-N
Smiles	Oc1c(Cl)cc(cc1Cl)[N+](=O)[O-]
InChI	InChI=1S/C6H3Cl2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H

InChI Key

PXSGFTWBZNPNIC-UHFFFAOYSA-N

Smiles

Oc1c(Cl)cc(cc1Cl)[N+](=O)[O-]

InChI

InChI=1S/C6H3Cl2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H

Property Name	Value
Molecular Formula	C6H3Cl2N1O3
Molecular Weight	206.95
AlogP	2.61
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

C6H3Cl2N1O3

Molecular Weight

206.95

AlogP

2.61

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	618-80-4
NORMAN SUSDAT
FDA SRS	36WLM45T7L
PubChem	12066
ChemSpider	11569.0

Resources

Reference

CAS NUMBER

618-80-4

NORMAN SUSDAT

FDA SRS

36WLM45T7L

PubChem

12066

ChemSpider

11569.0

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, 2,6-DICHLORO-4-NITRO-

Structure

Physicochemical Descriptors

Cross References