EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10215587

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10215587


InChI Key	XBFGJARWBHKWFU-KKLWWLSJSA-N
Smiles	CCCCCCCCCCCCCCCCOC(=O)[C@H](O)[C@@H](O)C(=O)OCCCCCCCCCCCCCCCC
InChI	InChI=1S/C36H70O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-41-35(39)33(37)34(38)36(40)42-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-38H,3-32H2,1-2H3/t33-,34-/m1/s1

InChI Key

XBFGJARWBHKWFU-KKLWWLSJSA-N

Smiles

CCCCCCCCCCCCCCCCOC(=O)[C@H](O)[C@@H](O)C(=O)OCCCCCCCCCCCCCCCC

InChI

InChI=1S/C36H70O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-41-35(39)33(37)34(38)36(40)42-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-38H,3-32H2,1-2H3/t33-,34-/m1/s1

Property Name	Value
Molecular Formula	C36H70O6
Molecular Weight	598.52
AlogP	9.76
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	33.0
Polar Surface Area	93.06
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C36H70O6

Molecular Weight

598.52

AlogP

9.76

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

33.0

Polar Surface Area

93.06

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	65270-95-3
NORMAN SUSDAT
PubChem	6455088
ChemSpider	4957368.0

Resources

Reference

CAS NUMBER

65270-95-3

NORMAN SUSDAT

PubChem

6455088

ChemSpider

4957368.0

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

DIHEXADECYL (R(R,R))-TARTRATE

Structure

Physicochemical Descriptors

Cross References

DIHEXADECYL (R(R*,R*))-TARTRATE

Structure

Physicochemical Descriptors

Cross References

DIHEXADECYL (R(R,R))-TARTRATE