EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9HX0DZ0PUI
EPA CompTox	DTXSID60209673

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9HX0DZ0PUI

EPA CompTox

DTXSID60209673


InChI Key	XTVWEFCNRUJNGI-UHFFFAOYSA-N
Smiles	CC(C)(C)c1c(O)ccc2c1CCCC2
InChI	InChI=1S/C14H20O/c1-14(2,3)13-11-7-5-4-6-10(11)8-9-12(13)15/h8-9,15H,4-7H2,1-3H3

InChI Key

XTVWEFCNRUJNGI-UHFFFAOYSA-N

Smiles

CC(C)(C)c1c(O)ccc2c1CCCC2

InChI

InChI=1S/C14H20O/c1-14(2,3)13-11-7-5-4-6-10(11)8-9-12(13)15/h8-9,15H,4-7H2,1-3H3

Property Name	Value
Molecular Formula	C14H20O1
Molecular Weight	204.15
AlogP	3.57
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	20.23
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C14H20O1

Molecular Weight

204.15

AlogP

3.57

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

20.23

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	60834-65-3
NORMAN SUSDAT
FDA SRS	9HX0DZ0PUI
PubChem	3017201
ChemSpider	2284981.0

Resources

Reference

CAS NUMBER

60834-65-3

NORMAN SUSDAT

FDA SRS

9HX0DZ0PUI

PubChem

3017201

ChemSpider

2284981.0

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1-(1,1-DIMETHYLETHYL)-5,6,7,8-TETRAHYDRO-2-NAPHTHOL

Structure

Physicochemical Descriptors

Cross References