EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70888615

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70888615


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


InChI Key	KOWGBOBLPFEEBC-UHFFFAOYSA-N
Smiles	O=C(OC1=CC=C(C=C1)CC(C)CC)C2=CC=C(OCCCCCCCCCCCC)C=C2
InChI	InChI=1/C30H44O3/c1-4-6-7-8-9-10-11-12-13-14-23-32-28-21-17-27(18-22-28)30(31)33-29-19-15-26(16-20-29)24-25(3)5-2/h15-22,25H,4-14,23-24H2,1-3H3

InChI Key

KOWGBOBLPFEEBC-UHFFFAOYSA-N

Smiles

O=C(OC1=CC=C(C=C1)CC(C)CC)C2=CC=C(OCCCCCCCCCCCC)C=C2

InChI

InChI=1/C30H44O3/c1-4-6-7-8-9-10-11-12-13-14-23-32-28-21-17-27(18-22-28)30(31)33-29-19-15-26(16-20-29)24-25(3)5-2/h15-22,25H,4-14,23-24H2,1-3H3

Property Name	Value
Molecular Formula	C30H44O3
Molecular Weight	452.33
AlogP	8.79
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	17.0
Polar Surface Area	35.53
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C30H44O3

Molecular Weight

452.33

AlogP

8.79

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

17.0

Polar Surface Area

35.53

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	83846-95-1
NORMAN SUSDAT
PubChem	113577

Resources

Reference

CAS NUMBER

83846-95-1

NORMAN SUSDAT

PubChem

113577


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).

(+)-4-(2-METHYLBUTYL)PHENYL 4-(DODECYLOXY)BENZOATE

Structure

Physicochemical Descriptors

Cross References