EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9067805

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9067805


InChI Key	IENONFJSMWUIQQ-UHFFFAOYSA-N
Smiles	COc1ccc(CNc2ccc(c3nonc23)[N+](=O)[O-])cc1
InChI	InChI=1S/C14H12N4O4/c1-21-10-4-2-9(3-5-10)8-15-11-6-7-12(18(19)20)14-13(11)16-22-17-14/h2-7,15H,8H2,1H3

InChI Key

IENONFJSMWUIQQ-UHFFFAOYSA-N

Smiles

COc1ccc(CNc2ccc(c3nonc23)[N+](=O)[O-])cc1

InChI

InChI=1S/C14H12N4O4/c1-21-10-4-2-9(3-5-10)8-15-11-6-7-12(18(19)20)14-13(11)16-22-17-14/h2-7,15H,8H2,1H3

Property Name	Value
Molecular Formula	C14H12N4O4
Molecular Weight	300.09
AlogP	2.75
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	103.32
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C14H12N4O4

Molecular Weight

300.09

AlogP

2.75

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

103.32

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	33984-50-8
NORMAN SUSDAT
PubChem	99555
ChemSpider	89942.0

Resources

Reference

CAS NUMBER

33984-50-8

NORMAN SUSDAT

PubChem

99555

ChemSpider

89942.0

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

2,1,3-BENZOXADIAZOL-4-AMINE, N-[(4-METHOXYPHENYL)METHYL]-7-NITRO-

Structure

Physicochemical Descriptors

Cross References