EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7A9Y5SX0GY

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7A9Y5SX0GY


InChI Key	RPQZTTQVRYEKCR-WCTZXXKLSA-N
Smiles	c1cnc(=O)n(c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
InChI	InChI=1S/C9H12N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1-3,5-8,12-14H,4H2/t5-,6-,7-,8-/m1/s1

InChI Key

RPQZTTQVRYEKCR-WCTZXXKLSA-N

Smiles

c1cnc(=O)n(c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O

InChI

InChI=1S/C9H12N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1-3,5-8,12-14H,4H2/t5-,6-,7-,8-/m1/s1

Property Name	Value
Molecular Formula	C9H12N2O5
Molecular Weight	228.07
AlogP	-2.15
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	104.81
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C9H12N2O5

Molecular Weight

228.07

AlogP

-2.15

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

104.81

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	155831-90-6
NORMAN SUSDAT
FDA SRS	7A9Y5SX0GY
PubChem	100016
ChemSpider	90372.0

Resources

Reference

CAS NUMBER

155831-90-6

NORMAN SUSDAT

FDA SRS

7A9Y5SX0GY

PubChem

100016

ChemSpider

90372.0

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

ZEBULARINE

Structure

Physicochemical Descriptors

Cross References