EcoDrugPlus


Synonyms	Hexyloxy trimethylphenol Hx-1171
Status
Molecule Category	UNKNOWN
UNII	70BK60I8RP
EPA CompTox	DTXSID1020697

Synonyms

Hexyloxy trimethylphenol

Hx-1171

Status

Molecule Category

UNKNOWN

UNII

70BK60I8RP

EPA CompTox

DTXSID1020697


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


InChI Key	ATMNQRRJNBCQJO-UHFFFAOYSA-N
Smiles	CCCCCCOc1cc(C)c(O)c(C)c1C
InChI	InChI=1S/C15H24O2/c1-5-6-7-8-9-17-14-10-11(2)15(16)13(4)12(14)3/h10,16H,5-9H2,1-4H3

InChI Key

ATMNQRRJNBCQJO-UHFFFAOYSA-N

Smiles

CCCCCCOc1cc(C)c(O)c(C)c1C

InChI

InChI=1S/C15H24O2/c1-5-6-7-8-9-17-14-10-11(2)15(16)13(4)12(14)3/h10,16H,5-9H2,1-4H3

Property Name	Value
Molecular Formula	C15H24O2
Molecular Weight	236.35
AlogP	4.28
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	29.46
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C15H24O2

Molecular Weight

236.35

AlogP

4.28

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

29.46

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

17.0

Resources	Reference
ChEMBL	CHEMBL3182532
DrugBank	DB12162
FDA SRS	70BK60I8RP
PubChem	119193
SureChEMBL	SCHEMBL688955
ZINC	ZINC000001538784

Resources

Reference

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).

HX-1171

Structure

Physicochemical Descriptors

Cross References