EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JIL713Q00N
EPA CompTox	DTXSID6041002

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JIL713Q00N

EPA CompTox

DTXSID6041002


InChI Key	VWFCHDSQECPREK-UHFFFAOYSA-N
Smiles	Nc1ccn(CC(CO)OCP(O)(O)=O)c(=O)n1
InChI	InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)

InChI Key

VWFCHDSQECPREK-UHFFFAOYSA-N

Smiles

Nc1ccn(CC(CO)OCP(O)(O)=O)c(=O)n1

InChI

InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)

Property Name	Value
Molecular Formula	C8H14N3O6P1
Molecular Weight	279.06
AlogP	-1.42
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	6.0
Polar Surface Area	148.89
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C8H14N3O6P1

Molecular Weight

279.06

AlogP

-1.42

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

6.0

Polar Surface Area

148.89

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	149394-66-1
NORMAN SUSDAT
FDA SRS	JIL713Q00N
PubChem	466146
ChemSpider	409759.0

Resources

Reference

CAS NUMBER

149394-66-1

NORMAN SUSDAT

FDA SRS

JIL713Q00N

PubChem

466146

ChemSpider

409759.0

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

CIDOFOVIR

Structure

Physicochemical Descriptors

Cross References