EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N06AQ6J88Y
EPA CompTox	DTXSID00862382

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N06AQ6J88Y

EPA CompTox

DTXSID00862382


InChI Key	AFLKKLSCQQGOEK-UHFFFAOYSA-N
Smiles	CC(C)C(O)Cc1ccccc1
InChI	InChI=1S/C11H16O/c1-9(2)11(12)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3

InChI Key

AFLKKLSCQQGOEK-UHFFFAOYSA-N

Smiles

CC(C)C(O)Cc1ccccc1

InChI

InChI=1S/C11H16O/c1-9(2)11(12)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3

Property Name	Value
Molecular Formula	C11H16O1
Molecular Weight	164.12
AlogP	2.25
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	20.23
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C11H16O1

Molecular Weight

164.12

AlogP

2.25

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

20.23

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	705-58-8
NORMAN SUSDAT
FDA SRS	N06AQ6J88Y
PubChem	98019
ChemSpider	88492.0

Resources

Reference

CAS NUMBER

705-58-8

NORMAN SUSDAT

FDA SRS

N06AQ6J88Y

PubChem

98019

ChemSpider

88492.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

BENZENEETHANOL, .ALPHA.-(1-METHYLETHYL)-

Structure

Physicochemical Descriptors

Cross References