EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID00870149

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID00870149


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


InChI Key	QVMYIRZGAVKTMG-UHFFFAOYSA-N
Smiles	CCCCC1(CC)COP(OC2=CC=C(C=C2C(C)(C)C)C(C)(C)C)OC1
InChI	InChI=1S/C23H39O3P/c1-9-11-14-23(10-2)16-24-27(25-17-23)26-20-13-12-18(21(3,4)5)15-19(20)22(6,7)8/h12-13,15H,9-11,14,16-17H2,1-8H3

InChI Key

QVMYIRZGAVKTMG-UHFFFAOYSA-N

Smiles

CCCCC1(CC)COP(OC2=CC=C(C=C2C(C)(C)C)C(C)(C)C)OC1

InChI

InChI=1S/C23H39O3P/c1-9-11-14-23(10-2)16-24-27(25-17-23)26-20-13-12-18(21(3,4)5)15-19(20)22(6,7)8/h12-13,15H,9-11,14,16-17H2,1-8H3

Property Name	Value
Molecular Formula	C23H39O3P
Molecular Weight	394.26
AlogP	7.52
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	6.0
Polar Surface Area	27.69
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C23H39O3P

Molecular Weight

394.26

AlogP

7.52

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

6.0

Polar Surface Area

27.69

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	180071-71-0
NORMAN SUSDAT
PubChem	21136348

Resources

Reference

CAS NUMBER

180071-71-0

NORMAN SUSDAT

PubChem

21136348


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).

1,3,2-DIOXAPHOSPHORINANE, 2-[2,4-BIS(1,1-DIMETHYLETHYL)PHENOXY]-5-BUTYL-5-ETHYL-

Structure

Physicochemical Descriptors

Cross References