EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60239935

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60239935


InChI Key	YFJHYYOIUUAIFS-UHFFFAOYSA-N
Smiles	CC(=C)C(=O)OCCOC(=O)c1cc(C(=O)OCCOC(=O)C(=C)C)c(cc1C(=O)Nc1ccc(Oc2ccc(N)cc2)cc1)C(=O)OCCOC(=O)C(=C)C
InChI	InChI=1S/C40H40N2O14/c1-23(2)35(44)50-15-18-53-38(47)31-22-33(40(49)55-20-17-52-37(46)25(5)6)32(39(48)54-19-16-51-36(45)24(3)4)21-30(31)34(43)42-27-9-13-29(14-10-27)56-28-11-7-26(41)8-12-28/h7-14,21-22H,1,3,5,15-20,41H2,2,4,6H3,(H,42,43)

InChI Key

YFJHYYOIUUAIFS-UHFFFAOYSA-N

Smiles

CC(=C)C(=O)OCCOC(=O)c1cc(C(=O)OCCOC(=O)C(=C)C)c(cc1C(=O)Nc1ccc(Oc2ccc(N)cc2)cc1)C(=O)OCCOC(=O)C(=C)C

InChI

InChI=1S/C40H40N2O14/c1-23(2)35(44)50-15-18-53-38(47)31-22-33(40(49)55-20-17-52-37(46)25(5)6)32(39(48)54-19-16-51-36(45)24(3)4)21-30(31)34(43)42-27-9-13-29(14-10-27)56-28-11-7-26(41)8-12-28/h7-14,21-22H,1,3,5,15-20,41H2,2,4,6H3,(H,42,43)

Property Name	Value
Molecular Formula	C40H40N2O14
Molecular Weight	772.25
AlogP	5.14
Hydrogen Bond Acceptor	15.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	19.0
Polar Surface Area	222.15
Heavy Atoms	56.0

Property Name

Value

Molecular Formula

C40H40N2O14

Molecular Weight

772.25

AlogP

5.14

Hydrogen Bond Acceptor

15.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

19.0

Polar Surface Area

222.15

Heavy Atoms

56.0

Resources	Reference
CAS NUMBER	93951-26-9
NORMAN SUSDAT
PubChem	3023045
ChemSpider	21166242.0

Resources

Reference

CAS NUMBER

93951-26-9

NORMAN SUSDAT

PubChem

3023045

ChemSpider

21166242.0

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

TRIS(2-((2-METHYL-1-OXOALLYL)OXY)ETHYL) 5-(((4-(4-AMINOPHENOXY)PHENYL)AMINO)CARBONYL)BENZENE-1,2,4-TRICARBOXYLATE

Structure

Physicochemical Descriptors

Cross References