EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00584835

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00584835


InChI Key	FSYYFUVFEYRUHN-UHFFFAOYSA-N
Smiles	COC1=CC=C(C=C1)C(Cl)(C1=CC=CC=C1)C1=CC=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1
InChI	InChI=1S/C30H20ClF17O/c1-49-21-13-11-20(12-14-21)23(31,18-5-3-2-4-6-18)19-9-7-17(8-10-19)15-16-22(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48/h2-14H,15-16H2,1H3

InChI Key

FSYYFUVFEYRUHN-UHFFFAOYSA-N

Smiles

COC1=CC=C(C=C1)C(Cl)(C1=CC=CC=C1)C1=CC=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

InChI

InChI=1S/C30H20ClF17O/c1-49-21-13-11-20(12-14-21)23(31,18-5-3-2-4-6-18)19-9-7-17(8-10-19)15-16-22(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48/h2-14H,15-16H2,1H3

Property Name	Value
Molecular Formula	C30H20Cl1F17O1
Molecular Weight	754.09
AlogP	11.17
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	13.0
Polar Surface Area	9.23
Heavy Atoms	49.0

Property Name

Value

Molecular Formula

C30H20Cl1F17O1

Molecular Weight

754.09

AlogP

11.17

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

13.0

Polar Surface Area

9.23

Heavy Atoms

49.0

Resources	Reference
CAS NUMBER	865758-37-8
NORMAN SUSDAT
PubChem	16218243
ChemSpider	17345679.0

Resources

Reference

CAS NUMBER

865758-37-8

NORMAN SUSDAT

PubChem

16218243

ChemSpider

17345679.0

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

1-(CHLORO[4-(2-(PERFLUOROOCTYL)ETHYL)PHENYL]PHENYLMETHYL)-4-METHOXYBENZENE

Structure

Physicochemical Descriptors

Cross References