EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TBN81RR07P
EPA CompTox	DTXSID70216752

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TBN81RR07P

EPA CompTox

DTXSID70216752


InChI Key	XDQOYCJMMFRBQS-CLJLJLNGSA-N
Smiles	CCCCCCCCCCCCOC(=O)[C@H](O)[C@@H](O)C(=O)OCCCCCCCCCCCC
InChI	InChI=1S/C28H54O6/c1-3-5-7-9-11-13-15-17-19-21-23-33-27(31)25(29)26(30)28(32)34-24-22-20-18-16-14-12-10-8-6-4-2/h25-26,29-30H,3-24H2,1-2H3/t25-,26-/m1/s1

InChI Key

XDQOYCJMMFRBQS-CLJLJLNGSA-N

Smiles

CCCCCCCCCCCCOC(=O)[C@H](O)[C@@H](O)C(=O)OCCCCCCCCCCCC

InChI

InChI=1S/C28H54O6/c1-3-5-7-9-11-13-15-17-19-21-23-33-27(31)25(29)26(30)28(32)34-24-22-20-18-16-14-12-10-8-6-4-2/h25-26,29-30H,3-24H2,1-2H3/t25-,26-/m1/s1

Property Name	Value
Molecular Formula	C28H54O6
Molecular Weight	486.39
AlogP	6.64
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	25.0
Polar Surface Area	93.06
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C28H54O6

Molecular Weight

486.39

AlogP

6.64

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

25.0

Polar Surface Area

93.06

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	66584-29-0
NORMAN SUSDAT
FDA SRS	TBN81RR07P
PubChem	6455343
ChemSpider	2029482.0

Resources

Reference

CAS NUMBER

66584-29-0

NORMAN SUSDAT

FDA SRS

TBN81RR07P

PubChem

6455343

ChemSpider

2029482.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

DILAURYL TARTRATE

Structure

Physicochemical Descriptors

Cross References