EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID2044971

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID2044971


InChI Key	IGZBSJAMZHNHKE-UHFFFAOYNA-N
Smiles	C1(C(C3=CC=C(OCC5OC5)C=C3)C2=CC=C(OCC4OC4)C=C2)=CC=C(OCC6OC6)C=C1
InChI	InChI=1S/C28H28O6/c1-7-22(29-13-25-16-32-25)8-2-19(1)28(20-3-9-23(10-4-20)30-14-26-17-33-26)21-5-11-24(12-6-21)31-15-27-18-34-27/h1-12,25-28H,13-18H2/t25-,26-,27-/m0/s1

InChI Key

IGZBSJAMZHNHKE-UHFFFAOYNA-N

Smiles

C1(C(C3=CC=C(OCC5OC5)C=C3)C2=CC=C(OCC4OC4)C=C2)=CC=C(OCC6OC6)C=C1

InChI

InChI=1S/C28H28O6/c1-7-22(29-13-25-16-32-25)8-2-19(1)28(20-3-9-23(10-4-20)30-14-26-17-33-26)21-5-11-24(12-6-21)31-15-27-18-34-27/h1-12,25-28H,13-18H2/t25-,26-,27-/m0/s1

Property Name	Value
Molecular Formula	C28H28O6
Molecular Weight	460.19
AlogP	4.2
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	12.0
Polar Surface Area	65.28
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C28H28O6

Molecular Weight

460.19

AlogP

4.2

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

12.0

Polar Surface Area

65.28

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	66072-38-6
NORMAN SUSDAT
ChemSpider	3525864.0

Resources

Reference

CAS NUMBER

66072-38-6

NORMAN SUSDAT

ChemSpider

3525864.0

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

2,2',2''-[METHANETRIYLTRIS(BENZENE-4,1-DIYLOXYMETHANEDIYL)]TRIOXIRANE

Structure

Physicochemical Descriptors

Cross References