EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	A03IJ8ROOP
EPA CompTox	DTXSID7058963

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

A03IJ8ROOP

EPA CompTox

DTXSID7058963


InChI Key	IMOYOUMVYICGCA-UHFFFAOYSA-N
Smiles	COc1ccc(O)cc1C(C)(C)C
InChI	InChI=1S/C11H16O2/c1-11(2,3)9-7-8(12)5-6-10(9)13-4/h5-7,12H,1-4H3

InChI Key

IMOYOUMVYICGCA-UHFFFAOYSA-N

Smiles

COc1ccc(O)cc1C(C)(C)C

InChI

InChI=1S/C11H16O2/c1-11(2,3)9-7-8(12)5-6-10(9)13-4/h5-7,12H,1-4H3

Property Name	Value
Molecular Formula	C11H16O2
Molecular Weight	180.12
AlogP	2.7
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	29.46
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H16O2

Molecular Weight

180.12

AlogP

2.7

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

29.46

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	88-32-4
NORMAN SUSDAT
FDA SRS	A03IJ8ROOP
PubChem	6932
ChemSpider	6666.0

Resources

Reference

CAS NUMBER

88-32-4

NORMAN SUSDAT

FDA SRS

A03IJ8ROOP

PubChem

6932

ChemSpider

6666.0

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...

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Last update: Monday, 3 November 2025

PHENOL, 3-(1,1-DIMETHYLETHYL)-4-METHOXY-

Structure

Physicochemical Descriptors

Cross References