EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VFG7H7L4GQ
EPA CompTox	DTXSID3075416

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VFG7H7L4GQ

EPA CompTox

DTXSID3075416


InChI Key	DKTRZBWXGOPYIX-UHFFFAOYSA-N
Smiles	Oc1ccc(c(Cl)c1)[N+](=O)[O-]
InChI	InChI=1S/C6H4ClNO3/c7-5-3-4(9)1-2-6(5)8(10)11/h1-3,9H

InChI Key

DKTRZBWXGOPYIX-UHFFFAOYSA-N

Smiles

Oc1ccc(c(Cl)c1)[N+](=O)[O-]

InChI

InChI=1S/C6H4ClNO3/c7-5-3-4(9)1-2-6(5)8(10)11/h1-3,9H

Property Name	Value
Molecular Formula	C6H4Cl1N1O3
Molecular Weight	172.99
AlogP	1.95
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	63.37
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C6H4Cl1N1O3

Molecular Weight

172.99

AlogP

1.95

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

63.37

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	491-11-2
NORMAN SUSDAT
FDA SRS	VFG7H7L4GQ
PubChem	10283
ChemSpider	9863.0

Resources

Reference

CAS NUMBER

491-11-2

NORMAN SUSDAT

FDA SRS

VFG7H7L4GQ

PubChem

10283

ChemSpider

9863.0

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, 3-CHLORO-4-NITRO-

Structure

Physicochemical Descriptors

Cross References