EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8LGC0BOA71
EPA CompTox	DTXSID3057690

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8LGC0BOA71

EPA CompTox

DTXSID3057690


InChI Key	BQTXJHAJMDGOFI-NJLPOHDGSA-N
Smiles	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1ccncc1
InChI	InChI=1S/C28H32FNO6/c1-16-12-21-20-5-4-18-13-19(31)6-9-25(18,2)27(20,29)22(32)14-26(21,3)28(16,35)23(33)15-36-24(34)17-7-10-30-11-8-17/h6-11,13,16,20-22,32,35H,4-5,12,14-15H2,1-3H3/t16-,20+,21+,22+,25+,26+,27+,28+/m1/s1

InChI Key

BQTXJHAJMDGOFI-NJLPOHDGSA-N

Smiles

C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1ccncc1

InChI

InChI=1S/C28H32FNO6/c1-16-12-21-20-5-4-18-13-19(31)6-9-25(18,2)27(20,29)22(32)14-26(21,3)28(16,35)23(33)15-36-24(34)17-7-10-30-11-8-17/h6-11,13,16,20-22,32,35H,4-5,12,14-15H2,1-3H3/t16-,20+,21+,22+,25+,26+,27+,28+/m1/s1

Property Name	Value
Molecular Formula	C28H32F1N1O6
Molecular Weight	497.22
AlogP	3.16
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	113.79
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C28H32F1N1O6

Molecular Weight

497.22

AlogP

3.16

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

113.79

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	2265-64-7
NORMAN SUSDAT
FDA SRS	8LGC0BOA71
PubChem	16752
ChemSpider	15881.0

Resources

Reference

CAS NUMBER

2265-64-7

NORMAN SUSDAT

FDA SRS

8LGC0BOA71

PubChem

16752

ChemSpider

15881.0

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

DEXAMETHASONE ISONICOTINATE

Structure

Physicochemical Descriptors

Cross References