EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00233093

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00233093


InChI Key	WXBFYDUGSIDWBY-UHFFFAOYSA-N
Smiles	CCCCCCCc1ccc(cc1)c1ccc(cc1)C(=O)Oc1c(F)cc(CCCCC)cc1
InChI	InChI=1S/C31H37FO2/c1-3-5-7-8-10-11-24-13-16-26(17-14-24)27-18-20-28(21-19-27)31(33)34-30-22-15-25(23-29(30)32)12-9-6-4-2/h13-23H,3-12H2,1-2H3

InChI Key

WXBFYDUGSIDWBY-UHFFFAOYSA-N

Smiles

CCCCCCCc1ccc(cc1)c1ccc(cc1)C(=O)Oc1c(F)cc(CCCCC)cc1

InChI

InChI=1S/C31H37FO2/c1-3-5-7-8-10-11-24-13-16-26(17-14-24)27-18-20-28(21-19-27)31(33)34-30-22-15-25(23-29(30)32)12-9-6-4-2/h13-23H,3-12H2,1-2H3

Property Name	Value
Molecular Formula	C31H37F1O2
Molecular Weight	460.28
AlogP	8.96
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	13.0
Polar Surface Area	26.3
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C31H37F1O2

Molecular Weight

460.28

AlogP

8.96

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

13.0

Polar Surface Area

26.3

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	84176-66-9
NORMAN SUSDAT
PubChem	21185438
ChemSpider	13580852.0

Resources

Reference

CAS NUMBER

84176-66-9

NORMAN SUSDAT

PubChem

21185438

ChemSpider

13580852.0

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...

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Last update: Monday, 3 November 2025

2-FLUORO-4-PENTYLPHENYL 4'-HEPTYL(1,1'-BIPHENYL)-4-CARBOXYLATE

Structure

Physicochemical Descriptors

Cross References