EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	55928538EN
EPA CompTox	DTXSID90243368

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

55928538EN

EPA CompTox

DTXSID90243368


InChI Key	NQYWBGDKCPOMGL-LSVBPWPTSA-N
Smiles	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](CCCCCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)CC1=C3C=CC(O)=C1
InChI	InChI=1S/C32H47F5O4S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-42(40,41)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3

InChI Key

NQYWBGDKCPOMGL-LSVBPWPTSA-N

Smiles

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](CCCCCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)CC1=C3C=CC(O)=C1

InChI

InChI=1S/C32H47F5O4S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-42(40,41)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3

Property Name	Value
Molecular Formula	C32H47F5O4S1
Molecular Weight	622.31
AlogP	8.35
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	14.0
Polar Surface Area	74.6
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C32H47F5O4S1

Molecular Weight

622.31

AlogP

8.35

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

14.0

Polar Surface Area

74.6

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	98008-06-1
NORMAN SUSDAT
FDA SRS	55928538EN
PubChem	10461567
ChemSpider	8636979.0

Resources

Reference

CAS NUMBER

98008-06-1

NORMAN SUSDAT

FDA SRS

55928538EN

PubChem

10461567

ChemSpider

8636979.0

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

FULVESTRANT SULFONE

Structure

Physicochemical Descriptors

Cross References