EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20609877

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20609877


InChI Key	ISSYGWIDLYOJEN-UHFFFAOYSA-N
Smiles	Cc1cc(OC(=O)c2ccc(OCCCOC(=O)C=C)cc2)ccc1OC(=O)c1ccc(OCCCOC(=O)C=C)cc1
InChI	InChI=1S/C33H32O10/c1-4-30(34)40-20-6-18-38-26-12-8-24(9-13-26)32(36)42-28-16-17-29(23(3)22-28)43-33(37)25-10-14-27(15-11-25)39-19-7-21-41-31(35)5-2/h4-5,8-17,22H,1-2,6-7,18-21H2,3H3

InChI Key

ISSYGWIDLYOJEN-UHFFFAOYSA-N

Smiles

Cc1cc(OC(=O)c2ccc(OCCCOC(=O)C=C)cc2)ccc1OC(=O)c1ccc(OCCCOC(=O)C=C)cc1

InChI

InChI=1S/C33H32O10/c1-4-30(34)40-20-6-18-38-26-12-8-24(9-13-26)32(36)42-28-16-17-29(23(3)22-28)43-33(37)25-10-14-27(15-11-25)39-19-7-21-41-31(35)5-2/h4-5,8-17,22H,1-2,6-7,18-21H2,3H3

Property Name	Value
Molecular Formula	C33H32O10
Molecular Weight	588.2
AlogP	5.43
Hydrogen Bond Acceptor	10.0
Number of Rotational Bond	16.0
Polar Surface Area	123.66
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C33H32O10

Molecular Weight

588.2

AlogP

5.43

Hydrogen Bond Acceptor

10.0

Number of Rotational Bond

16.0

Polar Surface Area

123.66

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	174063-87-7
NORMAN SUSDAT
PubChem	20807398
ChemSpider	19645428.0

Resources

Reference

CAS NUMBER

174063-87-7

NORMAN SUSDAT

PubChem

20807398

ChemSpider

19645428.0

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-METHYL-1,4-PHENYLENE BIS{4-[3-(ACRYLOYLOXY)PROPOXY]BENZOATE}

Structure

Physicochemical Descriptors

Cross References