EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9V0MRL0R5Y
EPA CompTox	DTXSID3046166

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9V0MRL0R5Y

EPA CompTox

DTXSID3046166


InChI Key	HIUVKVDQFXDZHU-UHFFFAOYSA-N
Smiles	NC(N)=NCC1COc2ccccc2O1
InChI	InChI=1S/C10H13N3O2/c11-10(12)13-5-7-6-14-8-3-1-2-4-9(8)15-7/h1-4,7H,5-6H2,(H4,11,12,13)

InChI Key

HIUVKVDQFXDZHU-UHFFFAOYSA-N

Smiles

NC(N)=NCC1COc2ccccc2O1

InChI

InChI=1S/C10H13N3O2/c11-10(12)13-5-7-6-14-8-3-1-2-4-9(8)15-7/h1-4,7H,5-6H2,(H4,11,12,13)

Property Name	Value
Molecular Formula	C10H13N3O2
Molecular Weight	207.1
AlogP	0.31
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	80.36
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H13N3O2

Molecular Weight

207.1

AlogP

0.31

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

80.36

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	2165-19-7
NORMAN SUSDAT
FDA SRS	9V0MRL0R5Y
PubChem	16564
ChemSpider	15704.0

Resources

Reference

CAS NUMBER

2165-19-7

NORMAN SUSDAT

FDA SRS

9V0MRL0R5Y

PubChem

16564

ChemSpider

15704.0

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

GUANOXAN

Structure

Physicochemical Descriptors

Cross References