EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J5554NWH79
EPA CompTox	DTXSID80241212

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J5554NWH79

EPA CompTox

DTXSID80241212


InChI Key	QLVARBCGUNCRTA-LOYHVIPDSA-N
Smiles	CCCCCCCCCCCCCCOC(=O)[C@H](O)[C@@H](O)C(=O)OCCCCCCCCCCCCCC
InChI	InChI=1S/C32H62O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-37-31(35)29(33)30(34)32(36)38-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,33-34H,3-28H2,1-2H3/t29-,30-/m1/s1

InChI Key

QLVARBCGUNCRTA-LOYHVIPDSA-N

Smiles

CCCCCCCCCCCCCCOC(=O)[C@H](O)[C@@H](O)C(=O)OCCCCCCCCCCCCCC

InChI

InChI=1S/C32H62O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-37-31(35)29(33)30(34)32(36)38-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,33-34H,3-28H2,1-2H3/t29-,30-/m1/s1

Property Name	Value
Molecular Formula	C32H62O6
Molecular Weight	542.45
AlogP	8.2
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	29.0
Polar Surface Area	93.06
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C32H62O6

Molecular Weight

542.45

AlogP

8.2

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

29.0

Polar Surface Area

93.06

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	94237-18-0
NORMAN SUSDAT
FDA SRS	J5554NWH79
PubChem	44151365
ChemSpider	32699956.0

Resources

Reference

CAS NUMBER

94237-18-0

NORMAN SUSDAT

FDA SRS

J5554NWH79

PubChem

44151365

ChemSpider

32699956.0

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

DIMYRISTYL TARTRATE

Structure

Physicochemical Descriptors

Cross References