EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1P677500YD
EPA CompTox	DTXSID301021501

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1P677500YD

EPA CompTox

DTXSID301021501


InChI Key	XAMHKORMKJIEFW-AYTKPMRMSA-N
Smiles	CCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=C/C[C@H](O)CCCCCC
InChI	InChI=1S/C34H66O3/c1-3-5-7-9-10-11-12-13-14-15-18-21-24-28-32-37-34(36)31-27-23-20-17-16-19-22-26-30-33(35)29-25-8-6-4-2/h22,26,33,35H,3-21,23-25,27-32H2,1-2H3/b26-22-/t33-/m1/s1

InChI Key

XAMHKORMKJIEFW-AYTKPMRMSA-N

Smiles

CCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=C/C[C@H](O)CCCCCC

InChI

InChI=1S/C34H66O3/c1-3-5-7-9-10-11-12-13-14-15-18-21-24-28-32-37-34(36)31-27-23-20-17-16-19-22-26-30-33(35)29-25-8-6-4-2/h22,26,33,35H,3-21,23-25,27-32H2,1-2H3/b26-22-/t33-/m1/s1

Property Name	Value
Molecular Formula	C34H66O3
Molecular Weight	522.5
AlogP	11.02
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	30.0
Polar Surface Area	46.53
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C34H66O3

Molecular Weight

522.5

AlogP

11.02

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

30.0

Polar Surface Area

46.53

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	10401-55-5
NORMAN SUSDAT
FDA SRS	1P677500YD
PubChem	102210034
ChemSpider	4942259.0

Resources

Reference

CAS NUMBER

10401-55-5

NORMAN SUSDAT

FDA SRS

1P677500YD

PubChem

102210034

ChemSpider

4942259.0

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

CETYL RICINOLEATE

Structure

Physicochemical Descriptors

Cross References