EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID30950226

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID30950226


InChI Key	RWUZOUOJQMQUMW-UHFFFAOYSA-N
Smiles	C=O.CCC(C)(C)C1=CC=C(O)C=C1
InChI	InChI=1S/C11H16O.CH2O/c1-4-11(2,3)9-5-7-10(12)8-6-9;1-2/h5-8,12H,4H2,1-3H3;1H2

InChI Key

RWUZOUOJQMQUMW-UHFFFAOYSA-N

Smiles

C=O.CCC(C)(C)C1=CC=C(O)C=C1

InChI

InChI=1S/C11H16O.CH2O/c1-4-11(2,3)9-5-7-10(12)8-6-9;1-2/h5-8,12H,4H2,1-3H3;1H2

Property Name	Value
Molecular Formula	C12H18O2
Molecular Weight	194.13
AlogP	2.89
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	37.3
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H18O2

Molecular Weight

194.13

AlogP

2.89

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

37.3

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	27553-53-3
NORMAN SUSDAT
PubChem	168710

Resources

Reference

CAS NUMBER

27553-53-3

NORMAN SUSDAT

PubChem

168710

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

POLY(FORMALDEHYDE-CO-P-TERT-AMYLPHENOL)

Structure

Physicochemical Descriptors

Cross References