EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9069475

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9069475


InChI Key	WJPDXHREZGGNEI-UHFFFAOYSA-N
Smiles	CCN1C(=O)/C(=N/Nc2cc(ccc2)P(=O)(O)O)/C(=C(C(=O)N)C1=O)C
InChI	InChI=1S/C15H17N4O6P/c1-3-19-14(21)11(13(16)20)8(2)12(15(19)22)18-17-9-5-4-6-10(7-9)26(23,24)25/h4-7,17H,3H2,1-2H3,(H2,16,20)(H2,23,24,25)/b18-12+

InChI Key

WJPDXHREZGGNEI-UHFFFAOYSA-N

Smiles

CCN1C(=O)/C(=N/Nc2cc(ccc2)P(=O)(O)O)/C(=C(C(=O)N)C1=O)C

InChI

InChI=1S/C15H17N4O6P/c1-3-19-14(21)11(13(16)20)8(2)12(15(19)22)18-17-9-5-4-6-10(7-9)26(23,24)25/h4-7,17H,3H2,1-2H3,(H2,16,20)(H2,23,24,25)/b18-12+

Property Name	Value
Molecular Formula	C15H17N4O6P1
Molecular Weight	380.09
AlogP	0.5
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	5.0
Polar Surface Area	163.38
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C15H17N4O6P1

Molecular Weight

380.09

AlogP

0.5

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

5.0

Polar Surface Area

163.38

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	61470-70-0
NORMAN SUSDAT
ChemSpider	5289529.0

Resources

Reference

CAS NUMBER

61470-70-0

NORMAN SUSDAT

ChemSpider

5289529.0

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

PHOSPHONIC ACID, [3-[[5-(AMINOCARBONYL)-1-ETHYL-1,6-DIHYDRO-2-HYDROXY-4-METHYL-6-OXO-3-PYRIDINYL]AZO]PHENYL]-

Structure

Physicochemical Descriptors

Cross References