EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BM66HT53C3
EPA CompTox	DTXSID90861829

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BM66HT53C3

EPA CompTox

DTXSID90861829


InChI Key	UBORTCNDUKBEOP-UHFFFAOYSA-N
Smiles	OCC1OC(C(O)C1O)n1cnc2c1[nH]c(=O)[nH]c2=O
InChI	InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)

InChI Key

UBORTCNDUKBEOP-UHFFFAOYSA-N

Smiles

OCC1OC(C(O)C1O)n1cnc2c1[nH]c(=O)[nH]c2=O

InChI

InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)

Property Name	Value
Molecular Formula	C10H12N4O6
Molecular Weight	284.08
AlogP	-2.15
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	2.0
Polar Surface Area	153.98
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C10H12N4O6

Molecular Weight

284.08

AlogP

-2.15

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

2.0

Polar Surface Area

153.98

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	146-80-5
NORMAN SUSDAT
FDA SRS	BM66HT53C3
PubChem	1189
ChemSpider	1152.0

Resources

Reference

CAS NUMBER

146-80-5

NORMAN SUSDAT

FDA SRS

BM66HT53C3

PubChem

1189

ChemSpider

1152.0

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

XANTHOSINE

Structure

Physicochemical Descriptors

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