EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4Q367Z7MPR
EPA CompTox	DTXSID20887395

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4Q367Z7MPR

EPA CompTox

DTXSID20887395


InChI Key	AFERVIBWARYXAW-UHFFFAOYSA-N
Smiles	O(C1=CC=C(C=C1)C(C=2C=CC=CC2)(C)C)CC=C
InChI	InChI=1/C18H20O/c1-4-14-19-17-12-10-16(11-13-17)18(2,3)15-8-6-5-7-9-15/h4-13H,1,14H2,2-3H3

InChI Key

AFERVIBWARYXAW-UHFFFAOYSA-N

Smiles

O(C1=CC=C(C=C1)C(C=2C=CC=CC2)(C)C)CC=C

InChI

InChI=1/C18H20O/c1-4-14-19-17-12-10-16(11-13-17)18(2,3)15-8-6-5-7-9-15/h4-13H,1,14H2,2-3H3

Property Name	Value
Molecular Formula	C18H20O
Molecular Weight	252.15
AlogP	4.58
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	9.23
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C18H20O

Molecular Weight

252.15

AlogP

4.58

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

9.23

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	68443-36-7
NORMAN SUSDAT
FDA SRS	4Q367Z7MPR
PubChem	110269

Resources

Reference

CAS NUMBER

68443-36-7

NORMAN SUSDAT

FDA SRS

4Q367Z7MPR

PubChem

110269

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-(ALLYLOXY)-4-(1-METHYL-1-PHENYLETHYL)BENZENE

Structure

Physicochemical Descriptors

Cross References