EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID001111074

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID001111074


InChI Key	HADKLZYRJQQANH-YTFFSALGSA-N
Smiles	CCCCC(=O)OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@]12C
InChI	InChI=1S/C27H36BrFO5/c1-5-6-7-23(33)34-14-21(31)24-15(2)10-17-18-12-20(29)19-11-16(30)8-9-26(19,4)27(18,28)22(32)13-25(17,24)3/h8-9,11,15,17-18,20,22,24,32H,5-7,10,12-14H2,1-4H3/t15-,17+,18+,20+,22+,24-,25+,26+,27+/m1/s1

InChI Key

HADKLZYRJQQANH-YTFFSALGSA-N

Smiles

CCCCC(=O)OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@]12C

InChI

InChI=1S/C27H36BrFO5/c1-5-6-7-23(33)34-14-21(31)24-15(2)10-17-18-12-20(29)19-11-16(30)8-9-26(19,4)27(18,28)22(32)13-25(17,24)3/h8-9,11,15,17-18,20,22,24,32H,5-7,10,12-14H2,1-4H3/t15-,17+,18+,20+,22+,24-,25+,26+,27+/m1/s1

Property Name	Value
Molecular Formula	C27H36Br1F1O5
Molecular Weight	538.17
AlogP	4.9
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	80.67
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C27H36Br1F1O5

Molecular Weight

538.17

AlogP

4.9

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

80.67

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	54605-02-6
NORMAN SUSDAT
PubChem	387097480
ChemSpider	103884205.0

Resources

Reference

CAS NUMBER

54605-02-6

NORMAN SUSDAT

PubChem

387097480

ChemSpider

103884205.0

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

PREGNA-1,4-DIENE-3,20-DIONE, 9-BROMO-6-FLUORO-11-HYDROXY-16-METHYL-21-[(1-OXOPENTYL)OXY]-, (6ALPHA,11BETA,16ALPHA)-

Structure

Physicochemical Descriptors

Cross References