EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9AK4D572VT
EPA CompTox	DTXSID8068543

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9AK4D572VT

EPA CompTox

DTXSID8068543


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


InChI Key	CQTPIJQVFIVEGT-UHFFFAOYSA-N
Smiles	CC(C)(C)Oc1cccc2c1cccc2
InChI	InChI=1S/C14H16O/c1-14(2,3)15-13-10-6-8-11-7-4-5-9-12(11)13/h4-10H,1-3H3

InChI Key

CQTPIJQVFIVEGT-UHFFFAOYSA-N

Smiles

CC(C)(C)Oc1cccc2c1cccc2

InChI

InChI=1S/C14H16O/c1-14(2,3)15-13-10-6-8-11-7-4-5-9-12(11)13/h4-10H,1-3H3

Property Name	Value
Molecular Formula	C14H16O1
Molecular Weight	200.12
AlogP	4.02
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	1.0
Polar Surface Area	9.23
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C14H16O1

Molecular Weight

200.12

AlogP

4.02

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

1.0

Polar Surface Area

9.23

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	50337-75-2
NORMAN SUSDAT
FDA SRS	9AK4D572VT
PubChem	170831
ChemSpider	149354.0

Resources

Reference

CAS NUMBER

50337-75-2

NORMAN SUSDAT

FDA SRS

9AK4D572VT

PubChem

170831

ChemSpider

149354.0


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-(TERT-BUTOXY)NAPHTHALENE

Structure

Physicochemical Descriptors

Cross References