EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20881136

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20881136


InChI Key	RAGJTPVWQPJXKH-UHFFFAOYSA-N
Smiles	CCCCOCCOCCOCC(O)CC(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/C19H23F17O4/c1-2-3-4-38-5-6-39-7-8-40-10-11(37)9-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h11,37H,2-10H2,1H3

InChI Key

RAGJTPVWQPJXKH-UHFFFAOYSA-N

Smiles

CCCCOCCOCCOCC(O)CC(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/C19H23F17O4/c1-2-3-4-38-5-6-39-7-8-40-10-11(37)9-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h11,37H,2-10H2,1H3

Property Name	Value
Molecular Formula	C19H23F17O4
Molecular Weight	638.13
AlogP	6.6
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	19.0
Polar Surface Area	47.92
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C19H23F17O4

Molecular Weight

638.13

AlogP

6.6

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

19.0

Polar Surface Area

47.92

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	94158-61-9
NORMAN SUSDAT
PubChem	3023815
ChemSpider	2289885.0

Resources

Reference

CAS NUMBER

94158-61-9

NORMAN SUSDAT

PubChem

3023815

ChemSpider

2289885.0

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-(2-(2-BUTOXYETHOXY)ETHOXY)3-(PERFLUOROOCTYL)PROPAN-2-OL

Structure

Physicochemical Descriptors

Cross References