EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID5051999

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID5051999


InChI Key	ZSPPPAFDNHYXNW-UHFFFAOYSA-N
Smiles	CCN(CCC#N)c1ccc(cc1)N=Nc1ccc(cc1)[N+](=O)[O-]
InChI	InChI=1S/C17H17N5O2/c1-2-21(13-3-12-18)16-8-4-14(5-9-16)19-20-15-6-10-17(11-7-15)22(23)24/h4-11H,2-3,13H2,1H3/b20-19-

InChI Key

ZSPPPAFDNHYXNW-UHFFFAOYSA-N

Smiles

CCN(CCC#N)c1ccc(cc1)N=Nc1ccc(cc1)[N+](=O)[O-]

InChI

InChI=1S/C17H17N5O2/c1-2-21(13-3-12-18)16-8-4-14(5-9-16)19-20-15-6-10-17(11-7-15)22(23)24/h4-11H,2-3,13H2,1H3/b20-19-

Property Name	Value
Molecular Formula	C17H17N5O2
Molecular Weight	323.14
AlogP	4.75
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	7.0
Polar Surface Area	94.89
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C17H17N5O2

Molecular Weight

323.14

AlogP

4.75

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

7.0

Polar Surface Area

94.89

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	31482-56-1
NORMAN SUSDAT
PubChem	92278
ChemSpider	83312.0

Resources

Reference

CAS NUMBER

31482-56-1

NORMAN SUSDAT

PubChem

92278

ChemSpider

83312.0

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

C.I. DISPERSE ORANGE 25

Structure

Physicochemical Descriptors

Cross References