EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50965610

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50965610


InChI Key	HOPBTWCXHDBJFB-UHFFFAOYSA-N
Smiles	O=C(OCC1OC1)CCC2(CCC(=O)OCC3OC3)CCCC(CCC(=O)OCC4OC4)(CCC(=O)OCC5OC5)C2
InChI	InChI=1/C30H44O12/c31-25(39-16-21-12-35-21)2-8-29(9-3-26(32)40-17-22-13-36-22)6-1-7-30(20-29,10-4-27(33)41-18-23-14-37-23)11-5-28(34)42-19-24-15-38-24/h21-24H,1-20H2

InChI Key

HOPBTWCXHDBJFB-UHFFFAOYSA-N

Smiles

O=C(OCC1OC1)CCC2(CCC(=O)OCC3OC3)CCCC(CCC(=O)OCC4OC4)(CCC(=O)OCC5OC5)C2

InChI

InChI=1/C30H44O12/c31-25(39-16-21-12-35-21)2-8-29(9-3-26(32)40-17-22-13-36-22)6-1-7-30(20-29,10-4-27(33)41-18-23-14-37-23)11-5-28(34)42-19-24-15-38-24/h21-24H,1-20H2

Property Name	Value
Molecular Formula	C30H44O12
Molecular Weight	596.28
AlogP	2.42
Hydrogen Bond Acceptor	12.0
Number of Rotational Bond	20.0
Polar Surface Area	155.32
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C30H44O12

Molecular Weight

596.28

AlogP

2.42

Hydrogen Bond Acceptor

12.0

Number of Rotational Bond

20.0

Polar Surface Area

155.32

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	51334-03-3
NORMAN SUSDAT
PubChem	6452415

Resources

Reference

CAS NUMBER

51334-03-3

NORMAN SUSDAT

PubChem

6452415

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

TETRAKIS(2,3-EPOXYPROPYL) CYCLOHEXANE-1,1,3,3-TETRAPROPIONATE

Structure

Physicochemical Descriptors

Cross References