EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	624RX3IESR
EPA CompTox	DTXSID001018690

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

624RX3IESR

EPA CompTox

DTXSID001018690


InChI Key	TZMXUZAZMXYWGC-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)[C@H]1OC(=O)C(=C1OC(=O)CCCCCCCCCCCCCCC)O
InChI	InChI=1S/C38H68O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(40)44-32(31-39)36-37(35(42)38(43)46-36)45-34(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32,36,39,42H,3-31H2,1-2H3/t32-,36+/m0/s1

InChI Key

TZMXUZAZMXYWGC-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)[C@H]1OC(=O)C(=C1OC(=O)CCCCCCCCCCCCCCC)O

InChI

InChI=1S/C38H68O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(40)44-32(31-39)36-37(35(42)38(43)46-36)45-34(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32,36,39,42H,3-31H2,1-2H3/t32-,36+/m0/s1

Property Name	Value
Molecular Formula	C38H68O8
Molecular Weight	652.49
AlogP	10.09
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	32.0
Polar Surface Area	119.36
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C38H68O8

Molecular Weight

652.49

AlogP

10.09

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

32.0

Polar Surface Area

119.36

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	28474-90-0
NORMAN SUSDAT
FDA SRS	624RX3IESR
PubChem	23114525
ChemSpider	147670.0

Resources

Reference

CAS NUMBER

28474-90-0

NORMAN SUSDAT

FDA SRS

624RX3IESR

PubChem

23114525

ChemSpider

147670.0

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

ASCORBYL DIPALMITATE

Structure

Physicochemical Descriptors

Cross References