EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID40889119

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID40889119


InChI Key	SEDXGGQZJPEEFO-UHFFFAOYSA-N
Smiles	CCC(C)(C)OC(=O)N1C(=O)C2=C(N(C(=O)OC(C)(C)CC)C(=O)C2=C1C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1
InChI	InChI=1S/C30H30Cl2N2O6/c1-7-29(3,4)39-27(37)33-23(17-9-13-19(31)14-10-17)21-22(25(33)35)24(18-11-15-20(32)16-12-18)34(26(21)36)28(38)40-30(5,6)8-2/h9-16H,7-8H2,1-6H3

InChI Key

SEDXGGQZJPEEFO-UHFFFAOYSA-N

Smiles

CCC(C)(C)OC(=O)N1C(=O)C2=C(N(C(=O)OC(C)(C)CC)C(=O)C2=C1C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1

InChI

InChI=1S/C30H30Cl2N2O6/c1-7-29(3,4)39-27(37)33-23(17-9-13-19(31)14-10-17)21-22(25(33)35)24(18-11-15-20(32)16-12-18)34(26(21)36)28(38)40-30(5,6)8-2/h9-16H,7-8H2,1-6H3

Property Name	Value
Molecular Formula	C30H30Cl2N2O6
Molecular Weight	584.15
AlogP	7.45
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	93.22
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C30H30Cl2N2O6

Molecular Weight

584.15

AlogP

7.45

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

93.22

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	209129-65-7
NORMAN SUSDAT
PubChem	15404241

Resources

Reference

CAS NUMBER

209129-65-7

NORMAN SUSDAT

PubChem

15404241

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

PYRROLO[3,4-C]PYRROLE-2,5(1H,4H)-DICARBOXYLIC ACID, 3,6-BIS(4-CHLOROPHENYL)-1,4-DIOXO-, BIS(1,1-DIMETHYLPROPYL) ESTER

Structure

Physicochemical Descriptors

Cross References