EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID7074373

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID7074373


InChI Key	WBPAQKQBUKYCJS-LURJTMIESA-N
Smiles	CC(C)COC(=O)[C@H](C)O
InChI	InChI=1S/C7H14O3/c1-5(2)4-10-7(9)6(3)8/h5-6,8H,4H2,1-3H3/t6-/m0/s1

InChI Key

WBPAQKQBUKYCJS-LURJTMIESA-N

Smiles

CC(C)COC(=O)[C@H](C)O

InChI

InChI=1S/C7H14O3/c1-5(2)4-10-7(9)6(3)8/h5-6,8H,4H2,1-3H3/t6-/m0/s1

Property Name	Value
Molecular Formula	C7H14O3
Molecular Weight	146.09
AlogP	0.57
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	46.53
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H14O3

Molecular Weight

146.09

AlogP

0.57

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

46.53

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	77027-84-0
NORMAN SUSDAT
PubChem	10931570
ChemSpider	9106806.0

Resources

Reference

CAS NUMBER

77027-84-0

NORMAN SUSDAT

PubChem

10931570

ChemSpider

9106806.0

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, 2-HYDROXY-, 2-METHYLPROPYL ESTER, (2S)-

Structure

Physicochemical Descriptors

Cross References