EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00468500

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00468500


InChI Key	BYTTZNJBGFBIDO-UHFFFAOYSA-N
Smiles	COC1=CC=C(C=C1)C(Cl)(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)C1=CC=C(OC)C=C1
InChI	InChI=1S/C31H22ClF17O2/c1-50-21-11-7-19(8-12-21)24(32,20-9-13-22(51-2)14-10-20)18-5-3-17(4-6-18)15-16-23(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)30(45,46)31(47,48)49/h3-14H,15-16H2,1-2H3

InChI Key

BYTTZNJBGFBIDO-UHFFFAOYSA-N

Smiles

COC1=CC=C(C=C1)C(Cl)(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)C1=CC=C(OC)C=C1

InChI

InChI=1S/C31H22ClF17O2/c1-50-21-11-7-19(8-12-21)24(32,20-9-13-22(51-2)14-10-20)18-5-3-17(4-6-18)15-16-23(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)30(45,46)31(47,48)49/h3-14H,15-16H2,1-2H3

Property Name	Value
Molecular Formula	C31H22Cl1F17O2
Molecular Weight	784.1
AlogP	11.18
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	14.0
Polar Surface Area	18.46
Heavy Atoms	51.0

Property Name

Value

Molecular Formula

C31H22Cl1F17O2

Molecular Weight

784.1

AlogP

11.18

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

14.0

Polar Surface Area

18.46

Heavy Atoms

51.0

Resources	Reference
CAS NUMBER	865758-36-7
NORMAN SUSDAT
PubChem	11556836
ChemSpider	9731614.0

Resources

Reference

CAS NUMBER

865758-36-7

NORMAN SUSDAT

PubChem

11556836

ChemSpider

9731614.0

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

1,1-DI-(4-METHOXYPHENYL)-1-[4-(1H,1H,2H,2H-PERFLUORODECYL)PHENYL]METHYL CHLORIDE

Structure

Physicochemical Descriptors

Cross References