EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40935862

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40935862


InChI Key	ISBSOFZWSJBJSW-UHFFFAOYSA-N
Smiles	FC(F)(F)C=1C=CC=C(C1)C(O)C(O)C
InChI	InChI=1/C10H11F3O2/c1-6(14)9(15)7-3-2-4-8(5-7)10(11,12)13/h2-6,9,14-15H,1H3

InChI Key

ISBSOFZWSJBJSW-UHFFFAOYSA-N

Smiles

FC(F)(F)C=1C=CC=C(C1)C(O)C(O)C

InChI

InChI=1/C10H11F3O2/c1-6(14)9(15)7-3-2-4-8(5-7)10(11,12)13/h2-6,9,14-15H,1H3

Property Name	Value
Molecular Formula	C10H11F3O2
Molecular Weight	220.07
AlogP	2.12
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	40.46
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H11F3O2

Molecular Weight

220.07

AlogP

2.12

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

40.46

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	15814-25-2
NORMAN SUSDAT
PubChem	85910

Resources

Reference

CAS NUMBER

15814-25-2

NORMAN SUSDAT

PubChem

85910

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-[3-(TRIFLUOROMETHYL)PHENYL]PROPANE-1,2-DIOL

Structure

Physicochemical Descriptors

Cross References