EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6GQP90I798
EPA CompTox	DTXSID6046214

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6GQP90I798

EPA CompTox

DTXSID6046214


InChI Key	SUPKOOSCJHTBAH-UHFFFAOYSA-N
Smiles	Nc1ncnc2n(CCOCP(O)(O)=O)cnc12
InChI	InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)

InChI Key

SUPKOOSCJHTBAH-UHFFFAOYSA-N

Smiles

Nc1ncnc2n(CCOCP(O)(O)=O)cnc12

InChI

InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)

Property Name	Value
Molecular Formula	C8H12N5O4P1
Molecular Weight	273.06
AlogP	-0.44
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	136.38
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C8H12N5O4P1

Molecular Weight

273.06

AlogP

-0.44

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

136.38

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	106941-25-7
NORMAN SUSDAT
FDA SRS	6GQP90I798
PubChem	60172
ChemSpider	54252.0

Resources

Reference

CAS NUMBER

106941-25-7

NORMAN SUSDAT

FDA SRS

6GQP90I798

PubChem

60172

ChemSpider

54252.0

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

ADEFOVIR

Structure

Physicochemical Descriptors

Cross References