EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	O03S90U1F2
EPA CompTox	DTXSID1048623

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

O03S90U1F2

EPA CompTox

DTXSID1048623


InChI Key	AOBORMOPSGHCAX-UHFFFAOYSA-N
Smiles	CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2c(C)c(OC(=O)CCC(=O)OCCO)c(C)c(C)c2O1
InChI	InChI=1S/C35H58O6/c1-24(2)12-9-13-25(3)14-10-15-26(4)16-11-20-35(8)21-19-30-29(7)33(27(5)28(6)34(30)41-35)40-32(38)18-17-31(37)39-23-22-36/h24-26,36H,9-23H2,1-8H3

InChI Key

AOBORMOPSGHCAX-UHFFFAOYSA-N

Smiles

CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2c(C)c(OC(=O)CCC(=O)OCCO)c(C)c(C)c2O1

InChI

InChI=1S/C35H58O6/c1-24(2)12-9-13-25(3)14-10-15-26(4)16-11-20-35(8)21-19-30-29(7)33(27(5)28(6)34(30)41-35)40-32(38)18-17-31(37)39-23-22-36/h24-26,36H,9-23H2,1-8H3

Property Name	Value
Molecular Formula	C35H58O6
Molecular Weight	574.42
AlogP	8.36
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	18.0
Polar Surface Area	82.06
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C35H58O6

Molecular Weight

574.42

AlogP

8.36

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

18.0

Polar Surface Area

82.06

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	30999-06-5
NORMAN SUSDAT
FDA SRS	O03S90U1F2
PubChem	71406
ChemSpider	64498.0

Resources

Reference

CAS NUMBER

30999-06-5

NORMAN SUSDAT

FDA SRS

O03S90U1F2

PubChem

71406

ChemSpider

64498.0

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...

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

Last update: Monday, 3 November 2025

TOCOPHERSOLAN

Structure

Physicochemical Descriptors

Cross References