EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID901004618

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID901004618


InChI Key	RTUMGNFSOFMUTE-UHFFFAOYSA-N
Smiles	O1CC1CCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI	InChI=1/C30H60O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-29-31-30/h30H,2-29H2,1H3

InChI Key

RTUMGNFSOFMUTE-UHFFFAOYSA-N

Smiles

O1CC1CCCCCCCCCCCCCCCCCCCCCCCCCCCC

InChI

InChI=1/C30H60O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-29-31-30/h30H,2-29H2,1H3

Property Name	Value
Molecular Formula	C30H60O
Molecular Weight	436.46
AlogP	10.94
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	27.0
Polar Surface Area	12.53
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C30H60O

Molecular Weight

436.46

AlogP

10.94

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

27.0

Polar Surface Area

12.53

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	84322-84-9
NORMAN SUSDAT
PubChem	5743830

Resources

Reference

CAS NUMBER

84322-84-9

NORMAN SUSDAT

PubChem

5743830

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

OCTACOSYLOXIRANE

Structure

Physicochemical Descriptors

Cross References