EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZR05N78276
EPA CompTox	DTXSID70166425

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZR05N78276

EPA CompTox

DTXSID70166425


InChI Key	UWGRWFCLGQWKPR-GSTUPEFVSA-N
Smiles	CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1C(=O)COC(=O)C(C)(C)C)C)O)F)C)F
InChI	InChI=1S/C27H36F2O5/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-26(18,6)27(17,29)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16+,17+,19+,21+,22-,25+,26+,27+/m1/s1

InChI Key

UWGRWFCLGQWKPR-GSTUPEFVSA-N

Smiles

CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1C(=O)COC(=O)C(C)(C)C)C)O)F)C)F

InChI

InChI=1S/C27H36F2O5/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-26(18,6)27(17,29)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16+,17+,19+,21+,22-,25+,26+,27+/m1/s1

Property Name	Value
Molecular Formula	C27H36F2O5
Molecular Weight	478.25
AlogP	4.33
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	80.67
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C27H36F2O5

Molecular Weight

478.25

AlogP

4.33

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

80.67

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	15845-96-2
NORMAN SUSDAT
FDA SRS	ZR05N78276
PubChem	66381
ChemSpider	59756.0

Resources

Reference

CAS NUMBER

15845-96-2

NORMAN SUSDAT

FDA SRS

ZR05N78276

PubChem

66381

ChemSpider

59756.0

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

DIFLUCORTOLONE PIVALATE

Structure

Physicochemical Descriptors

Cross References