EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90888374

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90888374


InChI Key	IUQSQGHDEWZMCR-UHFFFAOYSA-N
Smiles	OC(OC(C)COCC(OC(O)COCCCCCC)C)COCCCCCC
InChI	InChI=1/C22H46O7/c1-5-7-9-11-13-25-17-21(23)28-19(3)15-27-16-20(4)29-22(24)18-26-14-12-10-8-6-2/h19-24H,5-18H2,1-4H3

InChI Key

IUQSQGHDEWZMCR-UHFFFAOYSA-N

Smiles

OC(OC(C)COCC(OC(O)COCCCCCC)C)COCCCCCC

InChI

InChI=1/C22H46O7/c1-5-7-9-11-13-25-17-21(23)28-19(3)15-27-16-20(4)29-22(24)18-26-14-12-10-8-6-2/h19-24H,5-18H2,1-4H3

Property Name	Value
Molecular Formula	C22H46O7
Molecular Weight	422.32
AlogP	3.64
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	22.0
Polar Surface Area	86.61
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C22H46O7

Molecular Weight

422.32

AlogP

3.64

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

22.0

Polar Surface Area

86.61

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	73179-35-8
NORMAN SUSDAT
PubChem	175412

Resources

Reference

CAS NUMBER

73179-35-8

NORMAN SUSDAT

PubChem

175412

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

11,15-DIMETHYL-7,10,13,16,19-PENTAOXAPENTACOSANE-9,17-DIOL

Structure

Physicochemical Descriptors

Cross References