EcoDrugPlus


Synonyms	Cpp-115
Status
Molecule Category	Free-form
UNII	5TD9324Z2U
EPA CompTox	DTXSID10214277


InChI Key	CBSRETZPFOBWNG-UCORVYFPSA-N
Smiles	N[C@H]1C[C@@H](C(=O)O)CC1=C(F)F
InChI	InChI=1S/C7H9F2NO2/c8-6(9)4-1-3(7(11)12)2-5(4)10/h3,5H,1-2,10H2,(H,11,12)/t3-,5-/m0/s1

Property Name	Value
Molecular Formula	C7H9F2NO2
Molecular Weight	177.15
AlogP	0.96
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	63.32
Molecular species	ZWITTERION
Aromatic Rings	0.0
Heavy Atoms	12.0

Resources	Reference
ChEMBL	CHEMBL146927
FDA SRS	5TD9324Z2U
Guide to Pharmacology	8284
PubChem	71252718
SureChEMBL	SCHEMBL2408171
ChEMBL	CHEMBL4297273
FDA SRS	0285I2MVUA
Guide to Pharmacology	8284
PubChem	71252718
SureChEMBL	SCHEMBL14687433

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

CPP-115

Structure

Physicochemical Descriptors

Related Entries

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