EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y6KQR4GY6T
EPA CompTox	DTXSID40369209

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y6KQR4GY6T

EPA CompTox

DTXSID40369209


InChI Key	VIAFLMPQBHAMLI-UHFFFAOYSA-N
Smiles	F[P-](F)(F)(F)(F)F.C1CCN(C1)[P+](ON1N=NC2=CC=CC=C12)(N1CCCC1)N1CCCC1
InChI	InChI=1S/C18H28N6OP/c1-2-10-18-17(9-1)19-20-24(18)25-26(21-11-3-4-12-21,22-13-5-6-14-22)23-15-7-8-16-23/h1-2,9-10H,3-8,11-16H2/q+1

InChI Key

VIAFLMPQBHAMLI-UHFFFAOYSA-N

Smiles

F[P-](F)(F)(F)(F)F.C1CCN(C1)[P+](ON1N=NC2=CC=CC=C12)(N1CCCC1)N1CCCC1

InChI

InChI=1S/C18H28N6OP/c1-2-10-18-17(9-1)19-20-24(18)25-26(21-11-3-4-12-21,22-13-5-6-14-22)23-15-7-8-16-23/h1-2,9-10H,3-8,11-16H2/q+1

Property Name	Value
Molecular Formula	C18H28N6O1P1
Molecular Weight	375.21
AlogP	2.82
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	5.0
Polar Surface Area	49.66
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C18H28N6O1P1

Molecular Weight

375.21

AlogP

2.82

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

5.0

Polar Surface Area

49.66

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	128625-52-5
NORMAN SUSDAT
FDA SRS	Y6KQR4GY6T
PubChem	2724699
ChemSpider	2006820.0

Resources

Reference

CAS NUMBER

128625-52-5

NORMAN SUSDAT

FDA SRS

Y6KQR4GY6T

PubChem

2724699

ChemSpider

2006820.0

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

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Structure

Physicochemical Descriptors

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