EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID3071646

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID3071646


InChI Key	JTAVJLZEIMQXIL-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCC(=O)c1ccc(O)c(O)c1O
InChI	InChI=1S/C28H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(29)24-22-23-26(30)28(32)27(24)31/h22-23,30-32H,2-21H2,1H3

InChI Key

JTAVJLZEIMQXIL-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCC(=O)c1ccc(O)c(O)c1O

InChI

InChI=1S/C28H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(29)24-22-23-26(30)28(32)27(24)31/h22-23,30-32H,2-21H2,1H3

Property Name	Value
Molecular Formula	C28H48O4
Molecular Weight	448.36
AlogP	8.81
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	21.0
Polar Surface Area	77.76
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C28H48O4

Molecular Weight

448.36

AlogP

8.81

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

21.0

Polar Surface Area

77.76

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	68541-51-5
NORMAN SUSDAT
PubChem	110530
ChemSpider	95547.0

Resources

Reference

CAS NUMBER

68541-51-5

NORMAN SUSDAT

PubChem

110530

ChemSpider

95547.0

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...

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Last update: Monday, 3 November 2025

1-DOCOSANONE, 1-[2,3,4(OR 3,4,5)-TRIHYDROXYPHENYL]-

Structure

Physicochemical Descriptors

Cross References