EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UDF3F8AG13

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UDF3F8AG13


InChI Key	NMNIAXSDJGZKKT-UHFFFAOYSA-N
Smiles	COC(=O)CC(O)C(C)Oc1ccc(Oc2ccc(cn2)C(F)(F)F)cc1
InChI	InChI=1S/C18H18F3NO5/c1-11(15(23)9-17(24)25-2)26-13-4-6-14(7-5-13)27-16-8-3-12(10-22-16)18(19,20)21/h3-8,10-11,15,23H,9H2,1-2H3

InChI Key

NMNIAXSDJGZKKT-UHFFFAOYSA-N

Smiles

COC(=O)CC(O)C(C)Oc1ccc(Oc2ccc(cn2)C(F)(F)F)cc1

InChI

InChI=1S/C18H18F3NO5/c1-11(15(23)9-17(24)25-2)26-13-4-6-14(7-5-13)27-16-8-3-12(10-22-16)18(19,20)21/h3-8,10-11,15,23H,9H2,1-2H3

Property Name	Value
Molecular Formula	C18H18F3N1O5
Molecular Weight	385.11
AlogP	3.58
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	77.88
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C18H18F3N1O5

Molecular Weight

385.11

AlogP

3.58

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

77.88

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	101929-89-9
NORMAN SUSDAT
FDA SRS	UDF3F8AG13

Resources

Reference

CAS NUMBER

101929-89-9

NORMAN SUSDAT

FDA SRS

UDF3F8AG13

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

POPPENATE-METHYL

Structure

Physicochemical Descriptors

Cross References