EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70916306

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70916306


InChI Key	PXPMJHWVJIPKEP-UHFFFAOYSA-N
Smiles	O=C(OCC(O)COC(=O)C(O)C)CCCCCCCCCCCCC
InChI	InChI=1/C20H38O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(23)25-15-18(22)16-26-20(24)17(2)21/h17-18,21-22H,3-16H2,1-2H3

InChI Key

PXPMJHWVJIPKEP-UHFFFAOYSA-N

Smiles

O=C(OCC(O)COC(=O)C(O)C)CCCCCCCCCCCCC

InChI

InChI=1/C20H38O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(23)25-15-18(22)16-26-20(24)17(2)21/h17-18,21-22H,3-16H2,1-2H3

Property Name	Value
Molecular Formula	C20H38O6
Molecular Weight	374.27
AlogP	3.52
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	17.0
Polar Surface Area	93.06
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H38O6

Molecular Weight

374.27

AlogP

3.52

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

17.0

Polar Surface Area

93.06

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	94138-79-1
NORMAN SUSDAT
PubChem	16206012

Resources

Reference

CAS NUMBER

94138-79-1

NORMAN SUSDAT

PubChem

16206012

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

2-HYDROXY-3-(LACTOYLOXY)PROPYL MYRISTATE

Structure

Physicochemical Descriptors

Cross References