EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	99CQ34TA4Y
EPA CompTox	DTXSID2042149

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

99CQ34TA4Y

EPA CompTox

DTXSID2042149


InChI Key	XTXCFTMJPRXBBC-UHFFFAOYSA-N
Smiles	COC(=O)CC(=O)C(C)(C)C
InChI	InChI=1S/C8H14O3/c1-8(2,3)6(9)5-7(10)11-4/h5H2,1-4H3

InChI Key

XTXCFTMJPRXBBC-UHFFFAOYSA-N

Smiles

COC(=O)CC(=O)C(C)(C)C

InChI

InChI=1S/C8H14O3/c1-8(2,3)6(9)5-7(10)11-4/h5H2,1-4H3

Property Name	Value
Molecular Formula	C8H14O3
Molecular Weight	158.09
AlogP	1.16
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	43.37
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H14O3

Molecular Weight

158.09

AlogP

1.16

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

43.37

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	55107-14-7
NORMAN SUSDAT
FDA SRS	99CQ34TA4Y
PubChem	99597
ChemSpider	89981.0

Resources

Reference

CAS NUMBER

55107-14-7

NORMAN SUSDAT

FDA SRS

99CQ34TA4Y

PubChem

99597

ChemSpider

89981.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

METHYL PIVALOYLACETATE

Structure

Physicochemical Descriptors

Cross References