EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90235142

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90235142


InChI Key	NMUQCOLGJNFPOE-UHFFFAOYSA-N
Smiles	OCC(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/C30H44N2O14/c1-5-23(35)41-17-29(15-33,18-42-24(36)6-2)21-45-27(39)31-13-11-9-10-12-14-32-28(40)46-22-30(16-34,19-43-25(37)7-3)20-44-26(38)8-4/h5-8,33-34H,1-4,9-22H2,(H,31,39)(H,32,40)

InChI Key

NMUQCOLGJNFPOE-UHFFFAOYSA-N

Smiles

OCC(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/C30H44N2O14/c1-5-23(35)41-17-29(15-33,18-42-24(36)6-2)21-45-27(39)31-13-11-9-10-12-14-32-28(40)46-22-30(16-34,19-43-25(37)7-3)20-44-26(38)8-4/h5-8,33-34H,1-4,9-22H2,(H,31,39)(H,32,40)

Property Name	Value
Molecular Formula	C30H44N2O14
Molecular Weight	656.28
AlogP	1.28
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	25.0
Polar Surface Area	229.3
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C30H44N2O14

Molecular Weight

656.28

AlogP

1.28

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

25.0

Polar Surface Area

229.3

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	85865-98-1
NORMAN SUSDAT
PubChem	53422693
ChemSpider	21165176.0

Resources

Reference

CAS NUMBER

85865-98-1

NORMAN SUSDAT

PubChem

53422693

ChemSpider

21165176.0

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

2,17-BIS(HYDROXYMETHYL)-5,14-DIOXO-2,17-BIS(((1-OXOALLYL)OXY)METHYL)-4,15-DIOXA-6,13-DIAZAOCTADECANE-1,18-DIYL DIACRYLATE

Structure

Physicochemical Descriptors

Cross References