EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10235144

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10235144


InChI Key	FUTNTFKKRXSZOA-UHFFFAOYSA-N
Smiles	CCC(COC(=O)NCCCCCCNC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C
InChI	InChI=1S/C34H48N2O14/c1-7-26(37)44-19-33(12-6,20-45-27(38)8-2)21-49-31(42)35-17-15-13-14-16-18-36-32(43)50-25-34(22-46-28(39)9-3,23-47-29(40)10-4)24-48-30(41)11-5/h7-11H,1-5,12-25H2,6H3,(H,35,42)(H,36,43)

InChI Key

FUTNTFKKRXSZOA-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C34H48N2O14/c1-7-26(37)44-19-33(12-6,20-45-27(38)8-2)21-49-31(42)35-17-15-13-14-16-18-36-32(43)50-25-34(22-46-28(39)9-3,23-47-29(40)10-4)24-48-30(41)11-5/h7-11H,1-5,12-25H2,6H3,(H,35,42)(H,36,43)

Property Name	Value
Molecular Formula	C34H48N2O14
Molecular Weight	708.31
AlogP	3.44
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	27.0
Polar Surface Area	215.14
Heavy Atoms	50.0

Property Name

Value

Molecular Formula

C34H48N2O14

Molecular Weight

708.31

AlogP

3.44

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

27.0

Polar Surface Area

215.14

Heavy Atoms

50.0

Resources	Reference
CAS NUMBER	85866-01-9
NORMAN SUSDAT
PubChem	53422757
ChemSpider	21165179.0

Resources

Reference

CAS NUMBER

85866-01-9

NORMAN SUSDAT

PubChem

53422757

ChemSpider

21165179.0

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

Structure

Physicochemical Descriptors

Cross References