EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90953930

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90953930


InChI Key	MQXVQTFGCRTCRG-UHFFFAOYSA-N
Smiles	CC(C)CCCCCCCCCCCCCCC(=O)OC(CO)CO
InChI	InChI=1S/C21H42O4/c1-19(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-21(24)25-20(17-22)18-23/h19-20,22-23H,3-18H2,1-2H3

InChI Key

MQXVQTFGCRTCRG-UHFFFAOYSA-N

Smiles

CC(C)CCCCCCCCCCCCCCC(=O)OC(CO)CO

InChI

InChI=1S/C21H42O4/c1-19(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-21(24)25-20(17-22)18-23/h19-20,22-23H,3-18H2,1-2H3

Property Name	Value
Molecular Formula	C21H42O4
Molecular Weight	358.31
AlogP	5.0
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	18.0
Polar Surface Area	66.76
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H42O4

Molecular Weight

358.31

AlogP

5.0

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

18.0

Polar Surface Area

66.76

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	32057-14-0
NORMAN SUSDAT
PubChem	3034481
ChemSpider	2298921.0

Resources

Reference

CAS NUMBER

32057-14-0

NORMAN SUSDAT

PubChem

3034481

ChemSpider

2298921.0

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

1,3-DIHYDROXYPROPAN-2-YL 16-METHYLHEPTADECANOATE

Structure

Physicochemical Descriptors

Cross References