EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FD6QP9BP8U
EPA CompTox	DTXSID00921408

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FD6QP9BP8U

EPA CompTox

DTXSID00921408


InChI Key	UXTSQCOOUJTIAC-UHFFFAOYSA-N
Smiles	CC1c2ccccc2Cn3cc4C(=O)c5c(O[P](O)(=O)OCc6ccccc6)cccc5C(=O)c4c13
InChI	InChI=1S/C28H22NO6P/c1-17-20-11-6-5-10-19(20)14-29-15-22-25(26(17)29)27(30)21-12-7-13-23(24(21)28(22)31)35-36(32,33)34-16-18-8-3-2-4-9-18/h2-13,15,17H,14,16H2,1H3,(H,32,33)

InChI Key

UXTSQCOOUJTIAC-UHFFFAOYSA-N

Smiles

CC1c2ccccc2Cn3cc4C(=O)c5c(O[P](O)(=O)OCc6ccccc6)cccc5C(=O)c4c13

InChI

InChI=1S/C28H22NO6P/c1-17-20-11-6-5-10-19(20)14-29-15-22-25(26(17)29)27(30)21-12-7-13-23(24(21)28(22)31)35-36(32,33)34-16-18-8-3-2-4-9-18/h2-13,15,17H,14,16H2,1H3,(H,32,33)

Property Name	Value
Molecular Formula	C28H22N1O6P1
Molecular Weight	499.12
AlogP	5.47
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	94.83
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C28H22N1O6P1

Molecular Weight

499.12

AlogP

5.47

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

94.83

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	114517-02-1
NORMAN SUSDAT
FDA SRS	FD6QP9BP8U

Resources

Reference

CAS NUMBER

114517-02-1

NORMAN SUSDAT

FDA SRS

FD6QP9BP8U

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

FOSQUIDONE

Structure

Physicochemical Descriptors

Cross References