EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20241195

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20241195


InChI Key	CNIVJDHCHFZRFX-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCC(=O)O
InChI	InChI=1S/C31H60O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29-35-31(34)28-25-22-20-21-24-27-30(32)33/h2-29H2,1H3,(H,32,33)

InChI Key

CNIVJDHCHFZRFX-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCC(=O)O

InChI

InChI=1S/C31H60O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29-35-31(34)28-25-22-20-21-24-27-30(32)33/h2-29H2,1H3,(H,32,33)

Property Name	Value
Molecular Formula	C31H60O4
Molecular Weight	496.45
AlogP	10.17
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	29.0
Polar Surface Area	63.6
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C31H60O4

Molecular Weight

496.45

AlogP

10.17

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

29.0

Polar Surface Area

63.6

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	94236-78-9
NORMAN SUSDAT
PubChem	44153067
ChemSpider	21167266.0

Resources

Reference

CAS NUMBER

94236-78-9

NORMAN SUSDAT

PubChem

44153067

ChemSpider

21167266.0

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

DOCOSYL HYDROGEN AZELATE

Structure

Physicochemical Descriptors

Cross References