EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70867980

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70867980


InChI Key	LPMWAAKSDNAAFA-MDZDMXLPSA-N
Smiles	CCCCCCCC/C=C/CCCCCCCCOC(CO)COCC(O)CO
InChI	InChI=1S/C24H48O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-24(20-26)22-28-21-23(27)19-25/h9-10,23-27H,2-8,11-22H2,1H3/b10-9+

InChI Key

LPMWAAKSDNAAFA-MDZDMXLPSA-N

Smiles

CCCCCCCC/C=C/CCCCCCCCOC(CO)COCC(O)CO

InChI

InChI=1S/C24H48O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-24(20-26)22-28-21-23(27)19-25/h9-10,23-27H,2-8,11-22H2,1H3/b10-9+

Property Name	Value
Molecular Formula	C24H48O5
Molecular Weight	416.35
AlogP	4.77
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	23.0
Polar Surface Area	79.15
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C24H48O5

Molecular Weight

416.35

AlogP

4.77

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

23.0

Polar Surface Area

79.15

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	71032-90-1
NORMAN SUSDAT
PubChem	6437995
ChemSpider	4942504.0

Resources

Reference

CAS NUMBER

71032-90-1

NORMAN SUSDAT

PubChem

6437995

ChemSpider

4942504.0

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

1,2-PROPANEDIOL, 3-[3-HYDROXY-2-(9-OCTADECEN-1-YLOXY)PROPOXY]-

Structure

Physicochemical Descriptors

Cross References