EcoDrugPlus


Synonyms	264-EUP-99 Balance Isoxaflutole Merlin RPA-201772
Status
Molecule Category	UNKNOWN
UNII	0T9R0O0EYT
EPA CompTox	DTXSID5034723

Synonyms

264-EUP-99

Balance

Isoxaflutole

Merlin

RPA-201772

Status

Molecule Category

UNKNOWN

UNII

0T9R0O0EYT

EPA CompTox

DTXSID5034723


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	OYIKARCXOQLFHF-UHFFFAOYSA-N
Smiles	CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)c1cnoc1C1CC1
InChI	InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3

InChI Key

OYIKARCXOQLFHF-UHFFFAOYSA-N

Smiles

CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)c1cnoc1C1CC1

InChI

InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3

Property Name	Value
Molecular Formula	C15H12F3NO4S
Molecular Weight	359.33
AlogP	3.21
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	4.0
Polar Surface Area	77.24
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C15H12F3NO4S

Molecular Weight

359.33

AlogP

3.21

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

4.0

Polar Surface Area

77.24

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

24.0

Resources	Reference
ChEBI	141213
ChEMBL	CHEMBL1887147
DrugBank	DB12938
FDA SRS	0T9R0O0EYT
PubChem	84098
SureChEMBL	SCHEMBL66989
ZINC	ZINC000002384341

Resources

Reference

ChEBI

ChEMBL

DrugBank

FDA SRS

PubChem

SureChEMBL

ZINC


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

ISOXAFLUTOLE

Structure

Physicochemical Descriptors

Cross References