EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	O1PB8EU98M
EPA CompTox	DTXSID1042651

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

O1PB8EU98M

EPA CompTox

DTXSID1042651


InChI Key	LADGBHLMCUINGV-UHFFFAOYSA-N
Smiles	CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC
InChI	InChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3

InChI Key

LADGBHLMCUINGV-UHFFFAOYSA-N

Smiles

CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC

InChI

InChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3

Property Name	Value
Molecular Formula	C33H62O6
Molecular Weight	554.45
AlogP	9.41
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	29.0
Polar Surface Area	78.9
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C33H62O6

Molecular Weight

554.45

AlogP

9.41

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

29.0

Polar Surface Area

78.9

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	621-71-6
NORMAN SUSDAT
FDA SRS	O1PB8EU98M
PubChem	69310
ChemSpider	62521.0

Resources

Reference

CAS NUMBER

621-71-6

NORMAN SUSDAT

FDA SRS

O1PB8EU98M

PubChem

69310

ChemSpider

62521.0

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

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Structure

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