EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	D4L9VA93XP
EPA CompTox	DTXSID9071507

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

D4L9VA93XP

EPA CompTox

DTXSID9071507


InChI Key	VOGSBOVWPQXXAH-UHFFFAOYSA-N
Smiles	CCCc1ccc(cc1)C(=O)C(C)(C)O
InChI	InChI=1S/C13H18O2/c1-4-5-10-6-8-11(9-7-10)12(14)13(2,3)15/h6-9,15H,4-5H2,1-3H3

InChI Key

VOGSBOVWPQXXAH-UHFFFAOYSA-N

Smiles

CCCc1ccc(cc1)C(=O)C(C)(C)O

InChI

InChI=1S/C13H18O2/c1-4-5-10-6-8-11(9-7-10)12(14)13(2,3)15/h6-9,15H,4-5H2,1-3H3

Property Name	Value
Molecular Formula	C13H18O2
Molecular Weight	206.13
AlogP	2.59
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	37.3
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H18O2

Molecular Weight

206.13

AlogP

2.59

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

37.3

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	68400-52-2
NORMAN SUSDAT
FDA SRS	D4L9VA93XP
PubChem	110190
ChemSpider	98941.0

Resources

Reference

CAS NUMBER

68400-52-2

NORMAN SUSDAT

FDA SRS

D4L9VA93XP

PubChem

110190

ChemSpider

98941.0

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, 2-HYDROXY-2-METHYL-1-(4-PROPYLPHENYL)-

Structure

Physicochemical Descriptors

Cross References