EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	K2VOT966ZI
EPA CompTox	DTXSID6045408

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

K2VOT966ZI

EPA CompTox

DTXSID6045408


InChI Key	MPHPHYZQRGLTBO-UHFFFAOYSA-N
Smiles	CCCC1C(=O)N2N(C1=O)c1cc(C)ccc1N=C2N(C)C
InChI	InChI=1S/C16H20N4O2/c1-5-6-11-14(21)19-13-9-10(2)7-8-12(13)17-16(18(3)4)20(19)15(11)22/h7-9,11H,5-6H2,1-4H3

InChI Key

MPHPHYZQRGLTBO-UHFFFAOYSA-N

Smiles

CCCC1C(=O)N2N(C1=O)c1cc(C)ccc1N=C2N(C)C

InChI

InChI=1S/C16H20N4O2/c1-5-6-11-14(21)19-13-9-10(2)7-8-12(13)17-16(18(3)4)20(19)15(11)22/h7-9,11H,5-6H2,1-4H3

Property Name	Value
Molecular Formula	C16H20N4O2
Molecular Weight	300.16
AlogP	2.06
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	56.22
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H20N4O2

Molecular Weight

300.16

AlogP

2.06

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

56.22

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	13539-59-8
NORMAN SUSDAT
FDA SRS	K2VOT966ZI
PubChem	26098
ChemSpider	24310.0

Resources

Reference

CAS NUMBER

13539-59-8

NORMAN SUSDAT

FDA SRS

K2VOT966ZI

PubChem

26098

ChemSpider

24310.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

AZAPROPAZONE

Structure

Physicochemical Descriptors

Cross References