EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4051792

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4051792


InChI Key	HNFSPSWQNZVCTB-UHFFFAOYSA-N
Smiles	CC(C)OC(C)(C)C
InChI	InChI=1S/C7H16O/c1-6(2)8-7(3,4)5/h6H,1-5H3

InChI Key

HNFSPSWQNZVCTB-UHFFFAOYSA-N

Smiles

CC(C)OC(C)(C)C

InChI

InChI=1S/C7H16O/c1-6(2)8-7(3,4)5/h6H,1-5H3

Property Name	Value
Molecular Formula	C7H16O1
Molecular Weight	116.12
AlogP	2.21
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	9.23
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C7H16O1

Molecular Weight

116.12

AlogP

2.21

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

9.23

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	17348-59-3
NORMAN SUSDAT
PubChem	28488
ChemSpider	26504.0

Resources

Reference

CAS NUMBER

17348-59-3

NORMAN SUSDAT

PubChem

28488

ChemSpider

26504.0

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

TERT-BUTYL ISOPROPYL ETHER

Structure

Physicochemical Descriptors

Cross References