EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	588EQF3H1P
EPA CompTox	DTXSID20206789

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

588EQF3H1P

EPA CompTox

DTXSID20206789


InChI Key	GUVQMDDJQBSOPY-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCC[N+](CCOCCO)(CCOCCO)CCOCCO.[O-][P]([O-])([O-])=O
InChI	InChI=1S/C30H64NO6.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31(19-25-35-28-22-32,20-26-36-29-23-33)21-27-37-30-24-34;1-5(2,3)4/h32-34H,2-30H2,1H3;(H3,1,2,3,4)/q+1;/p-3

InChI Key

GUVQMDDJQBSOPY-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCC[N+](CCOCCO)(CCOCCO)CCOCCO.[O-][P]([O-])([O-])=O

InChI

InChI=1S/C30H64NO6.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31(19-25-35-28-22-32,20-26-36-29-23-33)21-27-37-30-24-34;1-5(2,3)4/h32-34H,2-30H2,1H3;(H3,1,2,3,4)/q+1;/p-3

Property Name	Value
Molecular Formula	C30H64N1O6
Molecular Weight	629.43
AlogP	2.27
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	32.0
Polar Surface Area	174.63
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C30H64N1O6

Molecular Weight

629.43

AlogP

2.27

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

32.0

Polar Surface Area

174.63

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	58069-11-7
NORMAN SUSDAT
FDA SRS	588EQF3H1P
PubChem	174877
ChemSpider	152497.0

Resources

Reference

CAS NUMBER

58069-11-7

NORMAN SUSDAT

FDA SRS

588EQF3H1P

PubChem

174877

ChemSpider

152497.0

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

QUATERNIUM-52

Structure

Physicochemical Descriptors

Cross References