EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90147094

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90147094


InChI Key	MZGYHGQVVFEMIG-UHFFFAOYSA-N
Smiles	CC(C)c1cc(C=O)cc(C)c1O
InChI	InChI=1S/C11H14O2/c1-7(2)10-5-9(6-12)4-8(3)11(10)13/h4-7,13H,1-3H3

InChI Key

MZGYHGQVVFEMIG-UHFFFAOYSA-N

Smiles

CC(C)c1cc(C=O)cc(C)c1O

InChI

InChI=1S/C11H14O2/c1-7(2)10-5-9(6-12)4-8(3)11(10)13/h4-7,13H,1-3H3

Property Name	Value
Molecular Formula	C11H14O2
Molecular Weight	178.1
AlogP	2.64
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	37.3
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H14O2

Molecular Weight

178.1

AlogP

2.64

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

37.3

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	10537-41-4
NORMAN SUSDAT
PubChem	82711
ChemSpider	74641.0

Resources

Reference

CAS NUMBER

10537-41-4

NORMAN SUSDAT

PubChem

82711

ChemSpider

74641.0

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

4-HYDROXY-5-ISOPROPYL-3-METHYLBENZALDEHYDE

Structure

Physicochemical Descriptors

Cross References