EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P28BIW0UTB
EPA CompTox	DTXSID1043960

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P28BIW0UTB

EPA CompTox

DTXSID1043960


InChI Key	SQKUFYLUXROIFM-UHFFFAOYSA-N
Smiles	Cc1ncc(COP(O)(O)=O)c(CN(CCN(CC(O)=O)Cc2c(COP(O)(O)=O)cnc(C)c2O)CC(O)=O)c1O
InChI	InChI=1S/C22H32N4O14P2/c1-13-21(31)17(15(5-23-13)11-39-41(33,34)35)7-25(9-19(27)28)3-4-26(10-20(29)30)8-18-16(12-40-42(36,37)38)6-24-14(2)22(18)32/h5-6,31-32H,3-4,7-12H2,1-2H3,(H,27,28)(H,29,30)(H2,33,34,35)(H2,36,37,38)

InChI Key

SQKUFYLUXROIFM-UHFFFAOYSA-N

Smiles

Cc1ncc(COP(O)(O)=O)c(CN(CCN(CC(O)=O)Cc2c(COP(O)(O)=O)cnc(C)c2O)CC(O)=O)c1O

InChI

InChI=1S/C22H32N4O14P2/c1-13-21(31)17(15(5-23-13)11-39-41(33,34)35)7-25(9-19(27)28)3-4-26(10-20(29)30)8-18-16(12-40-42(36,37)38)6-24-14(2)22(18)32/h5-6,31-32H,3-4,7-12H2,1-2H3,(H,27,28)(H,29,30)(H2,33,34,35)(H2,36,37,38)

Property Name	Value
Molecular Formula	C22H32N4O14P2
Molecular Weight	638.14
AlogP	0.2
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	17.0
Polar Surface Area	280.84
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C22H32N4O14P2

Molecular Weight

638.14

AlogP

0.2

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

17.0

Polar Surface Area

280.84

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	118248-91-2
NORMAN SUSDAT
FDA SRS	P28BIW0UTB
PubChem	60683
ChemSpider	54690.0

Resources

Reference

CAS NUMBER

118248-91-2

NORMAN SUSDAT

FDA SRS

P28BIW0UTB

PubChem

60683

ChemSpider

54690.0

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

FODIPIR

Structure

Physicochemical Descriptors

Cross References