EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40241213

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40241213


InChI Key	JFERDYYLAXLVIE-AWSIMMLFSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCCOC(=O)[C@H](O)[C@@H](O)C(=O)OCCCCCCCCCCCCCCCCCCCCCC
InChI	InChI=1S/C48H94O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-53-47(51)45(49)46(50)48(52)54-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45-46,49-50H,3-44H2,1-2H3/t45-,46-/m1/s1

InChI Key

JFERDYYLAXLVIE-AWSIMMLFSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCCOC(=O)[C@H](O)[C@@H](O)C(=O)OCCCCCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C48H94O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-53-47(51)45(49)46(50)48(52)54-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45-46,49-50H,3-44H2,1-2H3/t45-,46-/m1/s1

Property Name	Value
Molecular Formula	C48H94O6
Molecular Weight	766.71
AlogP	14.44
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	45.0
Polar Surface Area	93.06
Heavy Atoms	54.0

Property Name

Value

Molecular Formula

C48H94O6

Molecular Weight

766.71

AlogP

14.44

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

45.0

Polar Surface Area

93.06

Heavy Atoms

54.0

Resources	Reference
CAS NUMBER	94237-19-1
NORMAN SUSDAT
PubChem	44145953
ChemSpider	57523619.0

Resources

Reference

CAS NUMBER

94237-19-1

NORMAN SUSDAT

PubChem

44145953

ChemSpider

57523619.0

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

DIDOCOSYL (R-(R,R))-TARTRATE

Structure

Physicochemical Descriptors

Cross References

DIDOCOSYL (R-(R*,R*))-TARTRATE

Structure

Physicochemical Descriptors

Cross References

DIDOCOSYL (R-(R,R))-TARTRATE