EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID901010281

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID901010281


InChI Key	CDKRRBYJCYFHFJ-VMPITWQZSA-N
Smiles	C(#N)/C(/C(=O)OC)=CC1=CC=CC=2OC(OC21)(F)F
InChI	InChI=1S/C12H7F2NO4/c1-17-11(16)8(6-15)5-7-3-2-4-9-10(7)19-12(13,14)18-9/h2-5H,1H3/b8-5+

InChI Key

CDKRRBYJCYFHFJ-VMPITWQZSA-N

Smiles

C(#N)/C(/C(=O)OC)=CC1=CC=CC=2OC(OC21)(F)F

InChI

InChI=1S/C12H7F2NO4/c1-17-11(16)8(6-15)5-7-3-2-4-9-10(7)19-12(13,14)18-9/h2-5H,1H3/b8-5+

Property Name	Value
Molecular Formula	C12H7F2NO4
Molecular Weight	267.03
AlogP	2.09
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	2.0
Polar Surface Area	68.55
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C12H7F2NO4

Molecular Weight

267.03

AlogP

2.09

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

2.0

Polar Surface Area

68.55

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	1333488-95-1
NORMAN SUSDAT
PubChem	138402783
ChemSpider	29289436.0

Resources

Reference

CAS NUMBER

1333488-95-1

NORMAN SUSDAT

PubChem

138402783

ChemSpider

29289436.0

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

METHYL (2E)-2-CYANO-3-(2,2-DIFLUORO-1,3-BENZODIOXOL-4-YL)ACRYLATE

Structure

Physicochemical Descriptors

Cross References