EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30881384

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30881384


InChI Key	HUBKJPDTNKYKGO-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCCC(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/C30H45F17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(31,32)24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)30(45,46)47/h2-22H2,1H3

InChI Key

HUBKJPDTNKYKGO-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCCC(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/C30H45F17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(31,32)24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)30(45,46)47/h2-22H2,1H3

Property Name	Value
Molecular Formula	C30H45F17
Molecular Weight	728.32
AlogP	14.21
Number of Rotational Bond	27.0
Heavy Atoms	47.0

Property Name

Value

Molecular Formula

C30H45F17

Molecular Weight

728.32

AlogP

14.21

Number of Rotational Bond

27.0

Heavy Atoms

47.0

Resources	Reference
CAS NUMBER	137338-40-0
NORMAN SUSDAT
PubChem	99647691
ChemSpider	32077106.0

Resources

Reference

CAS NUMBER

137338-40-0

NORMAN SUSDAT

PubChem

99647691

ChemSpider

32077106.0

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-HEPTADECAFLUOROTRIACONTANE

Structure

Physicochemical Descriptors

Cross References