EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5NB5N84P73
EPA CompTox	DTXSID30239962

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5NB5N84P73

EPA CompTox

DTXSID30239962


InChI Key	ZBGABXFKVXZYAE-UHFFFAOYSA-N
Smiles	CCOC(OCC)C(C)(C)Cc1ccccc1
InChI	InChI=1S/C15H24O2/c1-5-16-14(17-6-2)15(3,4)12-13-10-8-7-9-11-13/h7-11,14H,5-6,12H2,1-4H3

InChI Key

ZBGABXFKVXZYAE-UHFFFAOYSA-N

Smiles

CCOC(OCC)C(C)(C)Cc1ccccc1

InChI

InChI=1S/C15H24O2/c1-5-16-14(17-6-2)15(3,4)12-13-10-8-7-9-11-13/h7-11,14H,5-6,12H2,1-4H3

Property Name	Value
Molecular Formula	C15H24O2
Molecular Weight	236.18
AlogP	3.65
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	18.46
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C15H24O2

Molecular Weight

236.18

AlogP

3.65

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

18.46

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	93963-42-9
NORMAN SUSDAT
FDA SRS	5NB5N84P73
PubChem	3023092
ChemSpider	2289396.0

Resources

Reference

CAS NUMBER

93963-42-9

NORMAN SUSDAT

FDA SRS

5NB5N84P73

PubChem

3023092

ChemSpider

2289396.0

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

(3,3-DIETHOXY-2,2-DIMETHYLPROPYL)BENZENE

Structure

Physicochemical Descriptors

Cross References