EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10369271

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10369271


InChI Key	HZHADWCIBZZJNV-UHFFFAOYSA-N
Smiles	CCOC(=O)COC1=C2CC3=CC(=CC(CC4=C(OCC(=O)OCC)C(CC5=C(OCC(=O)OCC)C(CC1=CC(=C2)C(C)(C)C)=CC(=C5)C(C)(C)C)=CC(=C4)C(C)(C)C)=C3OCC(=O)OCC)C(C)(C)C
InChI	InChI=1S/C60H80O12/c1-17-65-49(61)33-69-53-37-21-39-27-46(58(8,9)10)29-41(54(39)70-34-50(62)66-18-2)23-43-31-48(60(14,15)16)32-44(56(43)72-36-52(64)68-20-4)24-42-30-47(59(11,12)13)28-40(55(42)71-35-51(63)67-19-3)22-38(53)26-45(25-37)57(5,6)7/h25-32H,17-24,33-36H2,1-16H3

InChI Key

HZHADWCIBZZJNV-UHFFFAOYSA-N

Smiles

CCOC(=O)COC1=C2CC3=CC(=CC(CC4=C(OCC(=O)OCC)C(CC5=C(OCC(=O)OCC)C(CC1=CC(=C2)C(C)(C)C)=CC(=C5)C(C)(C)C)=CC(=C4)C(C)(C)C)=C3OCC(=O)OCC)C(C)(C)C

InChI

InChI=1S/C60H80O12/c1-17-65-49(61)33-69-53-37-21-39-27-46(58(8,9)10)29-41(54(39)70-34-50(62)66-18-2)23-43-31-48(60(14,15)16)32-44(56(43)72-36-52(64)68-20-4)24-42-30-47(59(11,12)13)28-40(55(42)71-35-51(63)67-19-3)22-38(53)26-45(25-37)57(5,6)7/h25-32H,17-24,33-36H2,1-16H3

Property Name	Value
Molecular Formula	C60H80O12
Molecular Weight	992.56
AlogP	11.32
Hydrogen Bond Acceptor	12.0
Number of Rotational Bond	16.0
Polar Surface Area	142.12
Heavy Atoms	72.0

Property Name

Value

Molecular Formula

C60H80O12

Molecular Weight

992.56

AlogP

11.32

Hydrogen Bond Acceptor

12.0

Number of Rotational Bond

16.0

Polar Surface Area

142.12

Heavy Atoms

72.0

Resources	Reference
CAS NUMBER	97600-39-0
NORMAN SUSDAT
PubChem	2724889
ChemSpider	2007004.0

Resources

Reference

CAS NUMBER

97600-39-0

NORMAN SUSDAT

PubChem

2724889

ChemSpider

2007004.0

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

SODIUM IONOPHORE X

Structure

Physicochemical Descriptors

Cross References