EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GZL54GG8S5
EPA CompTox	DTXSID2075423

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GZL54GG8S5

EPA CompTox

DTXSID2075423


InChI Key	KSHJAFFDLKPUMT-UHFFFAOYSA-N
Smiles	CC1=C(C=C(C=C1O)[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C7H6N2O5/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10/h2-3,10H,1H3

InChI Key

KSHJAFFDLKPUMT-UHFFFAOYSA-N

Smiles

CC1=C(C=C(C=C1O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C7H6N2O5/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10/h2-3,10H,1H3

Property Name	Value
Molecular Formula	C7H6N2O5
Molecular Weight	198.03
AlogP	1.52
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	106.51
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C7H6N2O5

Molecular Weight

198.03

AlogP

1.52

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

106.51

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	497-56-3
NORMAN SUSDAT
FDA SRS	GZL54GG8S5
PubChem	68131
ChemSpider	61439.0

Resources

Reference

CAS NUMBER

497-56-3

NORMAN SUSDAT

FDA SRS

GZL54GG8S5

PubChem

68131

ChemSpider

61439.0

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-METHYL-3,5-DINITROPHENOL

Structure

Physicochemical Descriptors

Cross References