EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F093AWN8YQ
EPA CompTox	DTXSID40887413

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F093AWN8YQ

EPA CompTox

DTXSID40887413


InChI Key	AIHUOSMQBXJRER-UHFFFAOYSA-N
Smiles	OCCC1CCCc2ccccc12
InChI	InChI=1S/C12H16O/c13-9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-2,4,7,11,13H,3,5-6,8-9H2

InChI Key

AIHUOSMQBXJRER-UHFFFAOYSA-N

Smiles

OCCC1CCCc2ccccc12

InChI

InChI=1S/C12H16O/c13-9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-2,4,7,11,13H,3,5-6,8-9H2

Property Name	Value
Molecular Formula	C12H16O1
Molecular Weight	176.12
AlogP	2.49
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	20.23
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C12H16O1

Molecular Weight

176.12

AlogP

2.49

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

20.23

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	68480-12-6
NORMAN SUSDAT
FDA SRS	F093AWN8YQ
ChemSpider	88509.0

Resources

Reference

CAS NUMBER

68480-12-6

NORMAN SUSDAT

FDA SRS

F093AWN8YQ

ChemSpider

88509.0

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-NAPHTHALENEETHANOL, 1,2,3,4-TETRAHYDRO-

Structure

Physicochemical Descriptors

Cross References