EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X2ORQ6I00S
EPA CompTox	DTXSID30189958

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X2ORQ6I00S

EPA CompTox

DTXSID30189958


InChI Key	FDJBDZVTTXWIQM-UHFFFAOYSA-N
Smiles	CC(C)C(=O)Oc1c(C)cccc1
InChI	InChI=1S/C11H14O2/c1-8(2)11(12)13-10-7-5-4-6-9(10)3/h4-8H,1-3H3

InChI Key

FDJBDZVTTXWIQM-UHFFFAOYSA-N

Smiles

CC(C)C(=O)Oc1c(C)cccc1

InChI

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

Property Name	Value
Molecular Formula	C11H14O2
Molecular Weight	178.1
AlogP	2.56
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	26.3
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H14O2

Molecular Weight

178.1

AlogP

2.56

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

26.3

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	36438-54-7
NORMAN SUSDAT
FDA SRS	X2ORQ6I00S
PubChem	61954
ChemSpider	55811.0

Resources

Reference

CAS NUMBER

36438-54-7

NORMAN SUSDAT

FDA SRS

X2ORQ6I00S

PubChem

61954

ChemSpider

55811.0

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

O-TOLYL ISOBUTYRATE

Structure

Physicochemical Descriptors

Cross References