EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VAZ45A6RBV
EPA CompTox	DTXSID8071516

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VAZ45A6RBV

EPA CompTox

DTXSID8071516


InChI Key	KOAUFWIBJVYJHF-UHFFFAOYSA-N
Smiles	CCCCCc1ccc(cc1)c1ccc(OCC)cc1
InChI	InChI=1S/C19H24O/c1-3-5-6-7-16-8-10-17(11-9-16)18-12-14-19(15-13-18)20-4-2/h8-15H,3-7H2,1-2H3

InChI Key

KOAUFWIBJVYJHF-UHFFFAOYSA-N

Smiles

CCCCCc1ccc(cc1)c1ccc(OCC)cc1

InChI

InChI=1S/C19H24O/c1-3-5-6-7-16-8-10-17(11-9-16)18-12-14-19(15-13-18)20-4-2/h8-15H,3-7H2,1-2H3

Property Name	Value
Molecular Formula	C19H24O1
Molecular Weight	268.18
AlogP	5.49
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	9.23
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C19H24O1

Molecular Weight

268.18

AlogP

5.49

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

9.23

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	68413-56-9
NORMAN SUSDAT
FDA SRS	VAZ45A6RBV
PubChem	110213
ChemSpider	98960.0

Resources

Reference

CAS NUMBER

68413-56-9

NORMAN SUSDAT

FDA SRS

VAZ45A6RBV

PubChem

110213

ChemSpider

98960.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1,1'-BIPHENYL, 4-ETHOXY-4'-PENTYL-

Structure

Physicochemical Descriptors

Cross References