EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	15B05TY4GX

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

15B05TY4GX


InChI Key	RAIRMBHOCCUQAG-ALCCZGGFSA-N
Smiles	OCC(O)CCCCCCCCCC=C/CCCC(CC(O)CO)C(CC(O)CO)C(CC(O)CO)C(CC(O)CO)C(=O)OCC(O)CO
InChI	InChI=1S/C36H70O14/c37-19-27(43)14-12-10-8-6-4-2-1-3-5-7-9-11-13-26(15-28(44)20-38)33(16-29(45)21-39)34(17-30(46)22-40)35(18-31(47)23-41)36(49)50-25-32(48)24-42/h5,7,26-35,37-48H,1-4,6,8-25H2/b7-5-

InChI Key

RAIRMBHOCCUQAG-ALCCZGGFSA-N

Smiles

OCC(O)CCCCCCCCCC=C/CCCC(CC(O)CO)C(CC(O)CO)C(CC(O)CO)C(CC(O)CO)C(=O)OCC(O)CO

InChI

InChI=1S/C36H70O14/c37-19-27(43)14-12-10-8-6-4-2-1-3-5-7-9-11-13-26(15-28(44)20-38)33(16-29(45)21-39)34(17-30(46)22-40)35(18-31(47)23-41)36(49)50-25-32(48)24-42/h5,7,26-35,37-48H,1-4,6,8-25H2/b7-5-

Property Name	Value
Molecular Formula	C36H70O14
Molecular Weight	726.48
AlogP	-0.09
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	12.0
Number of Rotational Bond	34.0
Polar Surface Area	269.06
Heavy Atoms	50.0

Property Name

Value

Molecular Formula

C36H70O14

Molecular Weight

726.48

AlogP

-0.09

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

12.0

Number of Rotational Bond

34.0

Polar Surface Area

269.06

Heavy Atoms

50.0

Resources	Reference
CAS NUMBER	9007-48-1
NORMAN SUSDAT
FDA SRS	15B05TY4GX
PubChem	6435909
ChemSpider	4940594.0

Resources

Reference

CAS NUMBER

9007-48-1

NORMAN SUSDAT

FDA SRS

15B05TY4GX

PubChem

6435909

ChemSpider

4940594.0

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

POLYGLYCERYL-4 OLEATE

Structure

Physicochemical Descriptors

Cross References