EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50235143

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50235143


InChI Key	RHXQAXOEKCKWIR-UHFFFAOYSA-N
Smiles	CCC(COC(=O)NCCCCCCNC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C
InChI	InChI=1S/C31H46N2O13/c1-6-24(35)41-18-30(10-5,19-42-25(36)7-2)20-45-28(39)32-15-13-11-12-14-16-33-29(40)46-23-31(17-34,21-43-26(37)8-3)22-44-27(38)9-4/h6-9,34H,1-4,10-23H2,5H3,(H,32,39)(H,33,40)

InChI Key

RHXQAXOEKCKWIR-UHFFFAOYSA-N

Smiles

CCC(COC(=O)NCCCCCCNC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C

InChI

InChI=1S/C31H46N2O13/c1-6-24(35)41-18-30(10-5,19-42-25(36)7-2)20-45-28(39)32-15-13-11-12-14-16-33-29(40)46-23-31(17-34,21-43-26(37)8-3)22-44-27(38)9-4/h6-9,34H,1-4,10-23H2,5H3,(H,32,39)(H,33,40)

Property Name	Value
Molecular Formula	C31H46N2O13
Molecular Weight	654.3
AlogP	2.7
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	25.0
Polar Surface Area	209.07
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C31H46N2O13

Molecular Weight

654.3

AlogP

2.7

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

25.0

Polar Surface Area

209.07

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	85866-00-8
NORMAN SUSDAT
PubChem	53422758
ChemSpider	21165178.0

Resources

Reference

CAS NUMBER

85866-00-8

NORMAN SUSDAT

PubChem

53422758

ChemSpider

21165178.0

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

2,2-BIS(((1-OXOALLYL)OXY)METHYL)BUTYL 13-(HYDROXYMETHYL)-10,16-DIOXO-13-(((1-OXOALLYL)OXY)METHYL)-11,15-DIOXA-2,9-DIAZAOCTADEC-17-ENOATE

Structure

Physicochemical Descriptors

Cross References