EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	43953CC10D
EPA CompTox	DTXSID20174459

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

43953CC10D

EPA CompTox

DTXSID20174459


InChI Key	JAELLLITIZHOGQ-UHFFFAOYSA-N
Smiles	CCC(=O)OC(C)(C)C
InChI	InChI=1S/C7H14O2/c1-5-6(8)9-7(2,3)4/h5H2,1-4H3

InChI Key

JAELLLITIZHOGQ-UHFFFAOYSA-N

Smiles

CCC(=O)OC(C)(C)C

InChI

InChI=1S/C7H14O2/c1-5-6(8)9-7(2,3)4/h5H2,1-4H3

Property Name	Value
Molecular Formula	C7H14O2
Molecular Weight	130.1
AlogP	1.74
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	26.3
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C7H14O2

Molecular Weight

130.1

AlogP

1.74

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

26.3

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	20487-40-5
NORMAN SUSDAT
FDA SRS	43953CC10D
PubChem	88561
ChemSpider	79905.0

Resources

Reference

CAS NUMBER

20487-40-5

NORMAN SUSDAT

FDA SRS

43953CC10D

PubChem

88561

ChemSpider

79905.0

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

PROPANOIC ACID, 1,1-DIMETHYLETHYL ESTER

Structure

Physicochemical Descriptors

Cross References