EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	K6U9U77BLX
EPA CompTox	DTXSID80241015

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

K6U9U77BLX

EPA CompTox

DTXSID80241015


InChI Key	YCUULKHNJZXLCO-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CC)(CO)CO
InChI	InChI=1S/C28H56O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(31)32-26-28(4-2,24-29)25-30/h29-30H,3-26H2,1-2H3

InChI Key

YCUULKHNJZXLCO-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CC)(CO)CO

InChI

InChI=1S/C28H56O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(31)32-26-28(4-2,24-29)25-30/h29-30H,3-26H2,1-2H3

Property Name	Value
Molecular Formula	C28H56O4
Molecular Weight	456.42
AlogP	7.73
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	25.0
Polar Surface Area	66.76
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C28H56O4

Molecular Weight

456.42

AlogP

7.73

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

25.0

Polar Surface Area

66.76

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	94201-60-2
NORMAN SUSDAT
FDA SRS	K6U9U77BLX
PubChem	3023996
ChemSpider	2290025.0

Resources

Reference

CAS NUMBER

94201-60-2

NORMAN SUSDAT

FDA SRS

K6U9U77BLX

PubChem

3023996

ChemSpider

2290025.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

2,2-BIS(HYDROXYMETHYL)BUTYL DOCOSANOATE

Structure

Physicochemical Descriptors

Cross References