EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7E9XWT9380
EPA CompTox	DTXSID8060244

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7E9XWT9380

EPA CompTox

DTXSID8060244


InChI Key	CLPHAYNBNTVRDI-UHFFFAOYSA-N
Smiles	CC(C)(C)OC(=O)CC(=O)OC(C)(C)C
InChI	InChI=1S/C11H20O4/c1-10(2,3)14-8(12)7-9(13)15-11(4,5)6/h7H2,1-6H3

InChI Key

CLPHAYNBNTVRDI-UHFFFAOYSA-N

Smiles

CC(C)(C)OC(=O)CC(=O)OC(C)(C)C

InChI

InChI=1S/C11H20O4/c1-10(2,3)14-8(12)7-9(13)15-11(4,5)6/h7H2,1-6H3

Property Name	Value
Molecular Formula	C11H20O4
Molecular Weight	216.14
AlogP	2.06
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	52.6
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H20O4

Molecular Weight

216.14

AlogP

2.06

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

52.6

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	541-16-2
NORMAN SUSDAT
FDA SRS	7E9XWT9380
PubChem	68324
ChemSpider	61619.0

Resources

Reference

CAS NUMBER

541-16-2

NORMAN SUSDAT

FDA SRS

7E9XWT9380

PubChem

68324

ChemSpider

61619.0

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

PROPANEDIOIC ACID, BIS(1,1-DIMETHYLETHYL) ESTER

Structure

Physicochemical Descriptors

Cross References