EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4AKN7V6NEU
EPA CompTox	DTXSID5068075

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4AKN7V6NEU

EPA CompTox

DTXSID5068075


InChI Key	SDQJTJLJXCWVQR-UHFFFAOYSA-N
Smiles	NC(=O)c1cc(cc(c1)C(=O)N)[N+](=O)[O-]
InChI	InChI=1S/C8H7N3O4/c9-7(12)4-1-5(8(10)13)3-6(2-4)11(14)15/h1-3H,(H2,9,12)(H2,10,13)

InChI Key

SDQJTJLJXCWVQR-UHFFFAOYSA-N

Smiles

NC(=O)c1cc(cc(c1)C(=O)N)[N+](=O)[O-]

InChI

InChI=1S/C8H7N3O4/c9-7(12)4-1-5(8(10)13)3-6(2-4)11(14)15/h1-3H,(H2,9,12)(H2,10,13)

Property Name	Value
Molecular Formula	C8H7N3O4
Molecular Weight	209.04
AlogP	1.36
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	131.3
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C8H7N3O4

Molecular Weight

209.04

AlogP

1.36

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

131.3

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	38177-07-0
NORMAN SUSDAT
FDA SRS	4AKN7V6NEU
PubChem	98834
ChemSpider	89266.0

Resources

Reference

CAS NUMBER

38177-07-0

NORMAN SUSDAT

FDA SRS

4AKN7V6NEU

PubChem

98834

ChemSpider

89266.0

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

1,3-BENZENEDICARBOXAMIDE, 5-NITRO-

Structure

Physicochemical Descriptors

Cross References