EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10213922

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10213922


InChI Key	HTAMNOAYOHLVPQ-UHFFFAOYSA-N
Smiles	Cc1c(cc(O)cc1[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C7H6N2O5/c1-4-6(8(11)12)2-5(10)3-7(4)9(13)14/h2-3,10H,1H3

InChI Key

HTAMNOAYOHLVPQ-UHFFFAOYSA-N

Smiles

Cc1c(cc(O)cc1[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C7H6N2O5/c1-4-6(8(11)12)2-5(10)3-7(4)9(13)14/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	63989-82-2
NORMAN SUSDAT
PubChem	46156
ChemSpider	42017.0

Resources

Reference

CAS NUMBER

63989-82-2

NORMAN SUSDAT

PubChem

46156

ChemSpider

42017.0

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...

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Last update: Monday, 3 November 2025

P-CRESOL, 3,5-DINITRO-

Structure

Physicochemical Descriptors

Cross References