EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TAO7US05G5
EPA CompTox	DTXSID80948097

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TAO7US05G5

EPA CompTox

DTXSID80948097


InChI Key	GRSZFWQUAKGDAV-KQYNXXCUSA-N
Smiles	O=C3/N=CNc1c3ncn1C2OC(C(O)C2O)COP(=O)(O)O
InChI	InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

InChI Key

GRSZFWQUAKGDAV-KQYNXXCUSA-N

Smiles

O=C3/N=CNc1c3ncn1C2OC(C(O)C2O)COP(=O)(O)O

InChI

InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

Property Name	Value
Molecular Formula	C10H13N4O8P1
Molecular Weight	348.05
AlogP	-1.74
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	180.28
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C10H13N4O8P1

Molecular Weight

348.05

AlogP

-1.74

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

4.0

Polar Surface Area

180.28

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	131-99-7
NORMAN SUSDAT
FDA SRS	TAO7US05G5
PubChem	8582
ChemSpider	8264.0

Resources

Reference

CAS NUMBER

131-99-7

NORMAN SUSDAT

FDA SRS

TAO7US05G5

PubChem

8582

ChemSpider

8264.0

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

INOSINIC ACID

Structure

Physicochemical Descriptors

Cross References