EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID3071989

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID3071989


InChI Key	MLKIVXXYTZKNMI-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCc1ccc(cc1)C(=O)C(C)(C)O
InChI	InChI=1S/C22H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-19-15-17-20(18-16-19)21(23)22(2,3)24/h15-18,24H,4-14H2,1-3H3

InChI Key

MLKIVXXYTZKNMI-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCc1ccc(cc1)C(=O)C(C)(C)O

InChI

InChI=1S/C22H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-19-15-17-20(18-16-19)21(23)22(2,3)24/h15-18,24H,4-14H2,1-3H3

Property Name	Value
Molecular Formula	C22H36O2
Molecular Weight	332.27
AlogP	6.1
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	13.0
Polar Surface Area	37.3
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C22H36O2

Molecular Weight

332.27

AlogP

6.1

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

13.0

Polar Surface Area

37.3

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	69673-80-9
NORMAN SUSDAT
PubChem	112290
ChemSpider	100654.0

Resources

Reference

CAS NUMBER

69673-80-9

NORMAN SUSDAT

PubChem

112290

ChemSpider

100654.0

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

1-PROPANONE, 1-(4-DODECYLPHENYL)-2-HYDROXY-2-METHYL-

Structure

Physicochemical Descriptors

Cross References