EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WD6G36K42U
EPA CompTox	DTXSID201023366

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WD6G36K42U

EPA CompTox

DTXSID201023366


InChI Key	JZSMZIOJUHECHW-RAXLEYEMSA-N
Smiles	CCCCCCC(O)CC=C/CCCCCCCC(=O)OCC(C)O
InChI	InChI=1S/C21H40O4/c1-3-4-5-12-15-20(23)16-13-10-8-6-7-9-11-14-17-21(24)25-18-19(2)22/h10,13,19-20,22-23H,3-9,11-12,14-18H2,1-2H3/b13-10-

InChI Key

JZSMZIOJUHECHW-RAXLEYEMSA-N

Smiles

CCCCCCC(O)CC=C/CCCCCCCC(=O)OCC(C)O

InChI

InChI=1S/C21H40O4/c1-3-4-5-12-15-20(23)16-13-10-8-6-7-9-11-14-17-21(24)25-18-19(2)22/h10,13,19-20,22-23H,3-9,11-12,14-18H2,1-2H3/b13-10-

Property Name	Value
Molecular Formula	C21H40O4
Molecular Weight	356.29
AlogP	4.92
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	17.0
Polar Surface Area	66.76
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H40O4

Molecular Weight

356.29

AlogP

4.92

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

17.0

Polar Surface Area

66.76

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	26402-31-3
NORMAN SUSDAT
FDA SRS	WD6G36K42U
PubChem	6432915
ChemSpider	4938121.0

Resources

Reference

CAS NUMBER

26402-31-3

NORMAN SUSDAT

FDA SRS

WD6G36K42U

PubChem

6432915

ChemSpider

4938121.0

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 MONORICINOLEATE

Structure

Physicochemical Descriptors

Cross References