EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3KVW3Q28FW
EPA CompTox	DTXSID10144722

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3KVW3Q28FW

EPA CompTox

DTXSID10144722


InChI Key	DSKROVAOMFMFPL-UHFFFAOYSA-N
Smiles	COc1ccc(cc1)C(=C1CCCCC1)c1ccc(OC)cc1
InChI	InChI=1S/C21H24O2/c1-22-19-12-8-17(9-13-19)21(16-6-4-3-5-7-16)18-10-14-20(23-2)15-11-18/h8-15H,3-7H2,1-2H3

InChI Key

DSKROVAOMFMFPL-UHFFFAOYSA-N

Smiles

COc1ccc(cc1)C(=C1CCCCC1)c1ccc(OC)cc1

InChI

InChI=1S/C21H24O2/c1-22-19-12-8-17(9-13-19)21(16-6-4-3-5-7-16)18-10-14-20(23-2)15-11-18/h8-15H,3-7H2,1-2H3

Property Name	Value
Molecular Formula	C21H24O2
Molecular Weight	308.18
AlogP	5.47
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	18.46
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C21H24O2

Molecular Weight

308.18

AlogP

5.47

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

18.46

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	10218-57-2
NORMAN SUSDAT
FDA SRS	3KVW3Q28FW
PubChem	82458
ChemSpider	74416.0

Resources

Reference

CAS NUMBER

10218-57-2

NORMAN SUSDAT

FDA SRS

3KVW3Q28FW

PubChem

82458

ChemSpider

74416.0

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

1-(CYCLOHEXYLIDENE(4-METHOXYPHENYL)METHYL)-4-METHOXYBENZENE

Structure

Physicochemical Descriptors

Cross References