EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID00920370

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID00920370


InChI Key	XWFLWMVSZVDPOA-UHFFFAOYSA-N
Smiles	CC(CO)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OC(O)=NCCCCCCN=C(O)OC(C)COC(C)COC(C)COC(C)COC(C)COC(C)CO
InChI	InChI=1S/C47H94N2O17/c1-33(20-50)54-22-35(3)56-24-37(5)58-26-39(7)60-28-41(9)62-30-43(11)64-32-45(13)66-47(53)49-19-17-15-14-16-18-48-46(52)65-44(12)31-63-42(10)29-61-40(8)27-59-38(6)25-57-36(4)23-55-34(2)21-51/h33-45,50-51H,14-32H2,1-13H3,(H,48,52)(H,49,53)

InChI Key

XWFLWMVSZVDPOA-UHFFFAOYSA-N

Smiles

CC(CO)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OC(O)=NCCCCCCN=C(O)OC(C)COC(C)COC(C)COC(C)COC(C)COC(C)CO

InChI

InChI=1S/C47H94N2O17/c1-33(20-50)54-22-35(3)56-24-37(5)58-26-39(7)60-28-41(9)62-30-43(11)64-32-45(13)66-47(53)49-19-17-15-14-16-18-48-46(52)65-44(12)31-63-42(10)29-61-40(8)27-59-38(6)25-57-36(4)23-55-34(2)21-51/h33-45,50-51H,14-32H2,1-13H3,(H,48,52)(H,49,53)

Property Name	Value
Molecular Formula	C47H94N2O17
Molecular Weight	958.66
AlogP	5.63
Hydrogen Bond Acceptor	17.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	44.0
Polar Surface Area	225.63
Heavy Atoms	66.0

Property Name

Value

Molecular Formula

C47H94N2O17

Molecular Weight

958.66

AlogP

5.63

Hydrogen Bond Acceptor

17.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

44.0

Polar Surface Area

225.63

Heavy Atoms

66.0

Resources	Reference
CAS NUMBER	9048-90-2
NORMAN SUSDAT
PubChem	73555273

Resources

Reference

CAS NUMBER

9048-90-2

NORMAN SUSDAT

PubChem

73555273

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

POLY[OXY(METHYL-1,2-ETHANEDIYL)], .ALPHA.-HYDRO-.OMEGA.-HYDROXY-,POLYMER WITH 1,6-DIISOCYANATOHEXANE

Structure

Physicochemical Descriptors

Cross References