EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	35866FP9BG
EPA CompTox	DTXSID80867355

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

35866FP9BG

EPA CompTox

DTXSID80867355


InChI Key	NWOQMCFVOCINBU-UHFFFAOYSA-N
Smiles	COc1ccc(CC(C)C(C)=O)cc1
InChI	InChI=1S/C12H16O2/c1-9(10(2)13)8-11-4-6-12(14-3)7-5-11/h4-7,9H,8H2,1-3H3

InChI Key

NWOQMCFVOCINBU-UHFFFAOYSA-N

Smiles

COc1ccc(CC(C)C(C)=O)cc1

InChI

InChI=1S/C12H16O2/c1-9(10(2)13)8-11-4-6-12(14-3)7-5-11/h4-7,9H,8H2,1-3H3

Property Name	Value
Molecular Formula	C12H16O2
Molecular Weight	192.12
AlogP	2.46
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	26.3
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H16O2

Molecular Weight

192.12

AlogP

2.46

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

26.3

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	67828-19-7
NORMAN SUSDAT
FDA SRS	35866FP9BG
PubChem	97708
ChemSpider	88187.0

Resources

Reference

CAS NUMBER

67828-19-7

NORMAN SUSDAT

FDA SRS

35866FP9BG

PubChem

97708

ChemSpider

88187.0

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

2-BUTANONE, 4-(4-METHOXYPHENYL)-3-METHYL-

Structure

Physicochemical Descriptors

Cross References