EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2Z80062XQ4
EPA CompTox	DTXSID1058212

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2Z80062XQ4

EPA CompTox

DTXSID1058212


InChI Key	KKBGNYHHEIAGOH-UHFFFAOYNA-N
Smiles	Oc1c(C2CC(Cc3c2cccc3)c2ccc(OCc3ccc(cc3)C(F)(F)F)cc2)c(=O)oc2ccccc12
InChI	InChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,37H,17-19H2/t23-,28+/m0/s1

InChI Key

KKBGNYHHEIAGOH-UHFFFAOYNA-N

Smiles

Oc1c(C2CC(Cc3c2cccc3)c2ccc(OCc3ccc(cc3)C(F)(F)F)cc2)c(=O)oc2ccccc12

InChI

InChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,37H,17-19H2/t23-,28+/m0/s1

Property Name	Value
Molecular Formula	C33H25F3O4
Molecular Weight	542.17
AlogP	7.96
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	59.67
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C33H25F3O4

Molecular Weight

542.17

AlogP

7.96

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

59.67

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	90035-08-8
NORMAN SUSDAT
FDA SRS	2Z80062XQ4
PubChem	54698175
ChemSpider	82846.0

Resources

Reference

CAS NUMBER

90035-08-8

NORMAN SUSDAT

FDA SRS

2Z80062XQ4

PubChem

54698175

ChemSpider

82846.0

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

FLOCOUMAFEN

Structure

Physicochemical Descriptors

Cross References