OCTOXYNOL 9


Synonyms	Conco nix-100 Igepal ca-630 Jeechem op-9 Nonal 109 Octoxinol Octoxinol 10 Octoxinol 9 Octoxinol-10 Octoxinol-9 Octoxynol 10 Octoxynol 9 Octoxynol-10 Octoxynol-9 Peg-9 octyl phenyl ether Protachem op-9 Triton x 100 Triton x-100
Status
Molecule Category	UNKNOWN
EPA CompTox	DTXSID60179685


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

Structure


InChI Key	HNLXNOZHXNSSPN-UHFFFAOYSA-N
Smiles	CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCO)cc1
InChI	InChI=1S/C28H50O8/c1-27(2,3)24-28(4,5)25-6-8-26(9-7-25)36-23-22-35-21-20-34-19-18-33-17-16-32-15-14-31-13-12-30-11-10-29/h6-9,29H,10-24H2,1-5H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C28H50O8
Molecular Weight	514.7
AlogP	3.87
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	23.0
Polar Surface Area	84.84
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	36.0

Related Entries

Cross References

Resources	Reference
ChEMBL	CHEMBL2104613
ZINC	ZINC000013523785

CONTENTS


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).