EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00881376

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00881376


InChI Key	ZHXXMSNJEJNVHG-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI	InChI=1S/C28H41F17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)45/h2-20H2,1H3

InChI Key

ZHXXMSNJEJNVHG-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

InChI

InChI=1S/C28H41F17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)45/h2-20H2,1H3

Property Name	Value
Molecular Formula	C28H41F17
Molecular Weight	700.29
AlogP	13.43
Number of Rotational Bond	25.0
Heavy Atoms	45.0

Property Name

Value

Molecular Formula

C28H41F17

Molecular Weight

700.29

AlogP

13.43

Number of Rotational Bond

25.0

Heavy Atoms

45.0

Resources	Reference
CAS NUMBER	137338-39-7
NORMAN SUSDAT
PubChem	59745719
ChemSpider	28604883.0

Resources

Reference

CAS NUMBER

137338-39-7

NORMAN SUSDAT

PubChem

59745719

ChemSpider

28604883.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-HEPTADECAFLUOROOCTACOSANE

Structure

Physicochemical Descriptors

Cross References