EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1072559

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1072559


InChI Key	VYFGRTSCBLVROZ-UHFFFAOYSA-N
Smiles	C(OC(C=C)=O)CN([S](=O)(=O)CCC(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C
InChI	InChI=1S/C24H14F33NO4S/c1-3-8(59)62-6-5-58(2)63(60,61)7-4-9(25,26)10(27,28)11(29,30)12(31,32)13(33,34)14(35,36)15(37,38)16(39,40)17(41,42)18(43,44)19(45,46)20(47,48)21(49,50)22(51,52)23(53,54)24(55,56)57/h3H,1,4-7H2,2H3

InChI Key

VYFGRTSCBLVROZ-UHFFFAOYSA-N

Smiles

C(OC(C=C)=O)CN([S](=O)(=O)CCC(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C

InChI

InChI=1S/C24H14F33NO4S/c1-3-8(59)62-6-5-58(2)63(60,61)7-4-9(25,26)10(27,28)11(29,30)12(31,32)13(33,34)14(35,36)15(37,38)16(39,40)17(41,42)18(43,44)19(45,46)20(47,48)21(49,50)22(51,52)23(53,54)24(55,56)57/h3H,1,4-7H2,2H3

Property Name	Value
Molecular Formula	C24H14F33N1O4S1
Molecular Weight	1039.01
AlogP	10.46
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	22.0
Polar Surface Area	63.68
Heavy Atoms	63.0

Property Name

Value

Molecular Formula

C24H14F33N1O4S1

Molecular Weight

1039.01

AlogP

10.46

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

22.0

Polar Surface Area

63.68

Heavy Atoms

63.0

Resources	Reference
CAS NUMBER	72276-08-5
NORMAN SUSDAT
PubChem	175023
ChemSpider	152598.0

Resources

Reference

CAS NUMBER

72276-08-5

NORMAN SUSDAT

PubChem

175023

ChemSpider

152598.0

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

2-[METHYL[(PERFLUOROHEXADECYL)ETHYLSULFONYL]AMINO]ETHYL 2-PROPENOATE

Structure

Physicochemical Descriptors

Cross References