EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZS1409014A
EPA CompTox	DTXSID20163348

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZS1409014A

EPA CompTox

DTXSID20163348


InChI Key	DWRXFEITVBNRMK-JXOAFFINSA-N
Smiles	Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChI	InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1

InChI Key

DWRXFEITVBNRMK-JXOAFFINSA-N

Smiles

Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O

InChI

InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1

Property Name	Value
Molecular Formula	C10H14N2O6
Molecular Weight	258.09
AlogP	-2.13
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	125.04
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C10H14N2O6

Molecular Weight

258.09

AlogP

-2.13

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

125.04

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	1463-10-1
NORMAN SUSDAT
FDA SRS	ZS1409014A
PubChem	445408
ChemSpider	393058.0

Resources

Reference

CAS NUMBER

1463-10-1

NORMAN SUSDAT

FDA SRS

ZS1409014A

PubChem

445408

ChemSpider

393058.0

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

THYMINE RIBOSIDE

Structure

Physicochemical Descriptors

Cross References