EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00241279

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00241279


InChI Key	CDSYTHZTADKLLD-UHFFFAOYSA-N
Smiles	CC(=C)C(=O)OCC(CO)(COC(=O)NC1=CC(NC(=O)OCC(CO)(COC(=O)C(C)=C)COC(=O)C(C)=C)=C(C)C=C1)COC(=O)C(C)=C
InChI	InChI=1S/C35H46N2O14/c1-21(2)28(40)46-15-34(13-38,16-47-29(41)22(3)4)19-50-32(44)36-26-11-10-25(9)27(12-26)37-33(45)51-20-35(14-39,17-48-30(42)23(5)6)18-49-31(43)24(7)8/h10-12,38-39H,1,3,5,7,13-20H2,2,4,6,8-9H3,(H,36,44)(H,37,45)

InChI Key

CDSYTHZTADKLLD-UHFFFAOYSA-N

Smiles

CC(=C)C(=O)OCC(CO)(COC(=O)NC1=CC(NC(=O)OCC(CO)(COC(=O)C(C)=C)COC(=O)C(C)=C)=C(C)C=C1)COC(=O)C(C)=C

InChI

InChI=1S/C35H46N2O14/c1-21(2)28(40)46-15-34(13-38,16-47-29(41)22(3)4)19-50-32(44)36-26-11-10-25(9)27(12-26)37-33(45)51-20-35(14-39,17-48-30(42)23(5)6)18-49-31(43)24(7)8/h10-12,38-39H,1,3,5,7,13-20H2,2,4,6,8-9H3,(H,36,44)(H,37,45)

Property Name	Value
Molecular Formula	C35H46N2O14
Molecular Weight	718.29
AlogP	3.55
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	20.0
Polar Surface Area	229.3
Heavy Atoms	51.0

Property Name

Value

Molecular Formula

C35H46N2O14

Molecular Weight

718.29

AlogP

3.55

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

20.0

Polar Surface Area

229.3

Heavy Atoms

51.0

Resources	Reference
CAS NUMBER	94248-22-3
NORMAN SUSDAT
PubChem	44148329
ChemSpider	57495629.0

Resources

Reference

CAS NUMBER

94248-22-3

NORMAN SUSDAT

PubChem

44148329

ChemSpider

57495629.0

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...

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Last update: Monday, 3 November 2025

2-((((3-(((3-HYDROXY-2,2-BIS((METHACRYLOYLOXY)METHYL)PROPOXY)CARBONYL)AMINO)TOLYL)CARBAMOYL)OXY)METHYL)-2-(HYDROXYMETHYL)PROPANE-1,3-DIYL DIMETHACRYLATE

Structure

Physicochemical Descriptors

Cross References