EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	96BA178UNX
EPA CompTox	DTXSID1048209

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

96BA178UNX

EPA CompTox

DTXSID1048209


InChI Key	OECPUBRNDKXFDX-UHFFFAOYSA-N
Smiles	CC(C)(C)C(=O)C1=CC=CC=C1
InChI	InChI=1S/C11H14O/c1-11(2,3)10(12)9-7-5-4-6-8-9/h4-8H,1-3H3

InChI Key

OECPUBRNDKXFDX-UHFFFAOYSA-N

Smiles

CC(C)(C)C(=O)C1=CC=CC=C1

InChI

InChI=1S/C11H14O/c1-11(2,3)10(12)9-7-5-4-6-8-9/h4-8H,1-3H3

Property Name	Value
Molecular Formula	C11H14O1
Molecular Weight	162.1
AlogP	2.92
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	17.07
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C11H14O1

Molecular Weight

162.1

AlogP

2.92

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

17.07

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	938-16-9
NORMAN SUSDAT
FDA SRS	96BA178UNX
PubChem	70308
ChemSpider	63491.0

Resources

Reference

CAS NUMBER

938-16-9

NORMAN SUSDAT

FDA SRS

96BA178UNX

PubChem

70308

ChemSpider

63491.0

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

TERT-BUTYL PHENYL KETONE

Structure

Physicochemical Descriptors

Cross References