EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10965434

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10965434


InChI Key	GTADQCQJROMPQI-UHFFFAOYSA-N
Smiles	O=C(OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)NC1=CC=CC(NC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)=C1C)C=C
InChI	InChI=1/C37H42N2O16/c1-8-28(40)48-17-36(18-49-29(41)9-2,19-50-30(42)10-3)23-54-34(46)38-26-15-14-16-27(25(26)7)39-35(47)55-24-37(20-51-31(43)11-4,21-52-32(44)12-5)22-53-33(45)13-6/h8-16H,1-6,17-24H2,7H3,(H,38,46)(H,39,47)

InChI Key

GTADQCQJROMPQI-UHFFFAOYSA-N

Smiles

O=C(OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)NC1=CC=CC(NC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)=C1C)C=C

InChI

InChI=1/C37H42N2O16/c1-8-28(40)48-17-36(18-49-29(41)9-2,19-50-30(42)10-3)23-54-34(46)38-26-15-14-16-27(25(26)7)39-35(47)55-24-37(20-51-31(43)11-4,21-52-32(44)12-5)22-53-33(45)13-6/h8-16H,1-6,17-24H2,7H3,(H,38,46)(H,39,47)

Property Name	Value
Molecular Formula	C37H42N2O16
Molecular Weight	770.25
AlogP	3.47
Hydrogen Bond Acceptor	16.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	24.0
Polar Surface Area	241.44
Heavy Atoms	55.0

Property Name

Value

Molecular Formula

C37H42N2O16

Molecular Weight

770.25

AlogP

3.47

Hydrogen Bond Acceptor

16.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

24.0

Polar Surface Area

241.44

Heavy Atoms

55.0

Resources	Reference
CAS NUMBER	51160-64-6
NORMAN SUSDAT
PubChem	57350350

Resources

Reference

CAS NUMBER

51160-64-6

NORMAN SUSDAT

PubChem

57350350

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

(METHYL-1,3-PHENYLENE)BIS[IMINOCARBONYLOXY[2,2-BIS[[(1-OXOALLYL)OXY]METHYL]]-3,1-PROPANEDIYL] DIACRYLATE

Structure

Physicochemical Descriptors

Cross References