EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VTE0C4390U
EPA CompTox	DTXSID5047617

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VTE0C4390U

EPA CompTox

DTXSID5047617


InChI Key	LSQXNMXDFRRDSJ-UHFFFAOYSA-N
Smiles	COc1cc(C)ccc1C(C)C
InChI	InChI=1S/C11H16O/c1-8(2)10-6-5-9(3)7-11(10)12-4/h5-8H,1-4H3

InChI Key

LSQXNMXDFRRDSJ-UHFFFAOYSA-N

Smiles

COc1cc(C)ccc1C(C)C

InChI

InChI=1S/C11H16O/c1-8(2)10-6-5-9(3)7-11(10)12-4/h5-8H,1-4H3

Property Name	Value
Molecular Formula	C11H16O1
Molecular Weight	164.12
AlogP	3.13
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	9.23
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C11H16O1

Molecular Weight

164.12

AlogP

3.13

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

9.23

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	1076-56-8
NORMAN SUSDAT
FDA SRS	VTE0C4390U
PubChem	14104
ChemSpider	13482.0

Resources

Reference

CAS NUMBER

1076-56-8

NORMAN SUSDAT

FDA SRS

VTE0C4390U

PubChem

14104

ChemSpider

13482.0

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-METHOXY-4-METHYL-1-(PROPAN-2-YL)BENZENE

Structure

Physicochemical Descriptors

Cross References