EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4890VLF6RD
EPA CompTox	DTXSID8029286

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4890VLF6RD

EPA CompTox

DTXSID8029286


InChI Key	HDDQXUDCEIMISH-UHFFFAOYNA-N
Smiles	C(Oc1ccc(cc1)C(C(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1)C1CO1
InChI	InChI=1S/C38H38O8/c1-9-29(39-17-33-21-43-33)10-2-25(1)37(26-3-11-30(12-4-26)40-18-34-22-44-34)38(27-5-13-31(14-6-27)41-19-35-23-45-35)28-7-15-32(16-8-28)42-20-36-24-46-36/h1-16,33-38H,17-24H2/t33-,34-,35-,36+,38-/m0/s1

InChI Key

HDDQXUDCEIMISH-UHFFFAOYNA-N

Smiles

C(Oc1ccc(cc1)C(C(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1)C1CO1

InChI

InChI=1S/C38H38O8/c1-9-29(39-17-33-21-43-33)10-2-25(1)37(26-3-11-30(12-4-26)40-18-34-22-44-34)38(27-5-13-31(14-6-27)41-19-35-23-45-35)28-7-15-32(16-8-28)42-20-36-24-46-36/h1-16,33-38H,17-24H2/t33-,34-,35-,36+,38-/m0/s1

Property Name	Value
Molecular Formula	C38H38O8
Molecular Weight	622.26
AlogP	5.76
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	17.0
Polar Surface Area	87.04
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C38H38O8

Molecular Weight

622.26

AlogP

5.76

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

17.0

Polar Surface Area

87.04

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	7328-97-4
NORMAN SUSDAT
FDA SRS	4890VLF6RD
ChemSpider	56384.0

Resources

Reference

CAS NUMBER

7328-97-4

NORMAN SUSDAT

FDA SRS

4890VLF6RD

ChemSpider

56384.0

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

1,1,2,2-(4,4',4'',4'''-TETRAGLYCIDYLOXYPHENYL)ETHANE

Structure

Physicochemical Descriptors

Cross References