EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60881195

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60881195


InChI Key	KNRYNMVWXXLSPN-QXMHVHEDSA-N
Smiles	CCCCCCCCC=C/CCCCCCCCOC(=O)NC1=CC(NC(=O)OCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=CC=C1C
InChI	InChI=1S/C38H50F17N3O6S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-63-30(60)57-28-25-27(21-20-26(28)2)56-29(59)64-24-22-58(3)65(61,62)38(54,55)36(49,50)34(45,46)32(41,42)31(39,40)33(43,44)35(47,48)37(51,52)53/h11-12,20-21,25H,4-10,13-19,22-24H2,1-3H3,(H,56,59)(H,57,60)/b12-11-

InChI Key

KNRYNMVWXXLSPN-QXMHVHEDSA-N

Smiles

CCCCCCCCC=C/CCCCCCCCOC(=O)NC1=CC(NC(=O)OCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=CC=C1C

InChI

InChI=1S/C38H50F17N3O6S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-63-30(60)57-28-25-27(21-20-26(28)2)56-29(59)64-24-22-58(3)65(61,62)38(54,55)36(49,50)34(45,46)32(41,42)31(39,40)33(43,44)35(47,48)37(51,52)53/h11-12,20-21,25H,4-10,13-19,22-24H2,1-3H3,(H,56,59)(H,57,60)/b12-11-

Property Name	Value
Molecular Formula	C38H50F17N3O6S1
Molecular Weight	999.31
AlogP	13.39
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	29.0
Polar Surface Area	121.02
Heavy Atoms	65.0

Property Name

Value

Molecular Formula

C38H50F17N3O6S1

Molecular Weight

999.31

AlogP

13.39

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

29.0

Polar Surface Area

121.02

Heavy Atoms

65.0

Resources	Reference
CAS NUMBER	94313-84-5
NORMAN SUSDAT
PubChem	20836334
ChemSpider	4897049.0

Resources

Reference

CAS NUMBER

94313-84-5

NORMAN SUSDAT

PubChem

20836334

ChemSpider

4897049.0

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

(Z)-OCTADEC-9-ENYL (5-(((2-(((PERFLUOROOCTYL)SULPHONYL)METHYLAMINO)ETHOXY)CARBONYL)AMINO)-O-TOLYL)CARBAMATE

Structure

Physicochemical Descriptors

Cross References