EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90234110

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90234110


InChI Key	GVZGIHSLVRGGKW-UHFFFAOYSA-N
Smiles	COC(=O)c1cc(cc(NC(=O)CCC(=O)Nc2cc(cc(c2)C(=O)OC)C(=O)OC)c1)C(=O)OC
InChI	InChI=1S/C24H24N2O10/c1-33-21(29)13-7-14(22(30)34-2)10-17(9-13)25-19(27)5-6-20(28)26-18-11-15(23(31)35-3)8-16(12-18)24(32)36-4/h7-12H,5-6H2,1-4H3,(H,25,27)(H,26,28)

InChI Key

GVZGIHSLVRGGKW-UHFFFAOYSA-N

Smiles

COC(=O)c1cc(cc(NC(=O)CCC(=O)Nc2cc(cc(c2)C(=O)OC)C(=O)OC)c1)C(=O)OC

InChI

InChI=1S/C24H24N2O10/c1-33-21(29)13-7-14(22(30)34-2)10-17(9-13)25-19(27)5-6-20(28)26-18-11-15(23(31)35-3)8-16(12-18)24(32)36-4/h7-12H,5-6H2,1-4H3,(H,25,27)(H,26,28)

Property Name	Value
Molecular Formula	C24H24N2O10
Molecular Weight	500.14
AlogP	3.49
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	170.38
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C24H24N2O10

Molecular Weight

500.14

AlogP

3.49

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

170.38

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	85050-00-6
NORMAN SUSDAT
PubChem	5083761
ChemSpider	4260045.0

Resources

Reference

CAS NUMBER

85050-00-6

NORMAN SUSDAT

PubChem

5083761

ChemSpider

4260045.0

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

TETRAMETHYL 5,5'-((1,4-DIOXO-1,4-BUTANEDIYL)DIIMINO)BISISOPHTHALATE

Structure

Physicochemical Descriptors

Cross References