EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7KVX81XA87
EPA CompTox	DTXSID2046200

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7KVX81XA87

EPA CompTox

DTXSID2046200


InChI Key	LDBTVAXGKYIFHO-UHFFFAOYSA-N
Smiles	COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC
InChI	InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17)

InChI Key

LDBTVAXGKYIFHO-UHFFFAOYSA-N

Smiles

COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC

InChI

InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17)

Property Name	Value
Molecular Formula	C13H16N4O2
Molecular Weight	260.13
AlogP	0.91
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	97.74
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C13H16N4O2

Molecular Weight

260.13

AlogP

0.91

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

97.74

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	5355-16-8
NORMAN SUSDAT
FDA SRS	7KVX81XA87
PubChem	21453
ChemSpider	20162.0

Resources

Reference

CAS NUMBER

5355-16-8

NORMAN SUSDAT

FDA SRS

7KVX81XA87

PubChem

21453

ChemSpider

20162.0

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

DIAVERIDINE

Structure

Physicochemical Descriptors

Cross References