EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20881873

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20881873


InChI Key	YJKRMSUXBRRLCZ-UHFFFAOYSA-N
Smiles	OCCNP(=O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(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/C18H6F34NO4P/c19-3(20,7(27,28)11(35,36)15(43,44)45)5(23,24)9(31,32)13(39,40)17(49,50)56-58(55,53-1-2-54)57-18(51,52)14(41,42)10(33,34)6(25,26)4(21,22)8(29,30)12(37,38)16(46,47)48/h54H,1-2H2,(H,53,55)

InChI Key

YJKRMSUXBRRLCZ-UHFFFAOYSA-N

Smiles

OCCNP(=O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(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/C18H6F34NO4P/c19-3(20,7(27,28)11(35,36)15(43,44)45)5(23,24)9(31,32)13(39,40)17(49,50)56-58(55,53-1-2-54)57-18(51,52)14(41,42)10(33,34)6(25,26)4(21,22)8(29,30)12(37,38)16(46,47)48/h54H,1-2H2,(H,53,55)

Property Name	Value
Molecular Formula	C18H6F34N1O4P1
Molecular Weight	976.95
AlogP	10.64
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	19.0
Polar Surface Area	67.79
Heavy Atoms	58.0

Property Name

Value

Molecular Formula

C18H6F34N1O4P1

Molecular Weight

976.95

AlogP

10.64

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

19.0

Polar Surface Area

67.79

Heavy Atoms

58.0

Resources	Reference
CAS NUMBER	74499-44-8
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

74499-44-8

NORMAN SUSDAT

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

PHOSPHORIC ACID, .GAMMA.-.OMEGA.-PERFLUORO-C8-16-ALKYL ESTERS, COMPDS. WITH DIETHANOLAMINE

Structure

Physicochemical Descriptors

Cross References