EcoDrugPlus


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

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form


InChI Key	ZVZTYOCDUNFENN-UHFFFAOYSA-N
Smiles	C1CC2CC1C3C2C(C(C3)C(N=C=O)N=C=O)C(N=C=O)N=C=O
InChI	InChI=1S/C16H16N4O4/c21-5-17-15(18-6-22)12-4-11-9-1-2-10(3-9)13(11)14(12)16(19-7-23)20-8-24/h9-16H,1-4H2

InChI Key

ZVZTYOCDUNFENN-UHFFFAOYSA-N

Smiles

C1CC2CC1C3C2C(C(C3)C(N=C=O)N=C=O)C(N=C=O)N=C=O

InChI

InChI=1S/C16H16N4O4/c21-5-17-15(18-6-22)12-4-11-9-1-2-10(3-9)13(11)14(12)16(19-7-23)20-8-24/h9-16H,1-4H2

Property Name	Value
Molecular Formula	C16H16N4O4
Molecular Weight	328.12
AlogP	1.28
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	6.0
Polar Surface Area	117.72
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C16H16N4O4

Molecular Weight

328.12

AlogP

1.28

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

6.0

Polar Surface Area

117.72

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	28807-72-9
NORMAN SUSDAT
PubChem	75124210

Resources

Reference

CAS NUMBER

28807-72-9

NORMAN SUSDAT

PubChem

75124210

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

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