EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8HU01DH65P

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8HU01DH65P


InChI Key	FXKDHZXYYBPLHI-YCGWCSMXSA-N
Smiles	CCCCCCCCC=C/CCCCCCCC(=O)OC/C=C(C)C=CC=C(C)/C=C/C1=C(C)CCCC1(C)C
InChI	InChI=1S/C38H62O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-37(39)40-32-30-34(3)25-22-24-33(2)28-29-36-35(4)26-23-31-38(36,5)6/h14-15,22,24-25,28-30H,7-13,16-21,23,26-27,31-32H2,1-6H3/b15-14-,25-22+,29-28+,33-24-,34-30-

InChI Key

FXKDHZXYYBPLHI-YCGWCSMXSA-N

Smiles

CCCCCCCCC=C/CCCCCCCC(=O)OC/C=C(C)C=CC=C(C)/C=C/C1=C(C)CCCC1(C)C

InChI

InChI=1S/C38H62O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-37(39)40-32-30-34(3)25-22-24-33(2)28-29-36-35(4)26-23-31-38(36,5)6/h14-15,22,24-25,28-30H,7-13,16-21,23,26-27,31-32H2,1-6H3/b15-14-,25-22+,29-28+,33-24-,34-30-

Property Name	Value
Molecular Formula	C38H62O2
Molecular Weight	550.47
AlogP	12.1
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	21.0
Polar Surface Area	26.3
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C38H62O2

Molecular Weight

550.47

AlogP

12.1

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

21.0

Polar Surface Area

26.3

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	631-88-9
NORMAN SUSDAT
FDA SRS	8HU01DH65P

Resources

Reference

CAS NUMBER

631-88-9

NORMAN SUSDAT

FDA SRS

8HU01DH65P

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

RETINYL OLEATE

Structure

Physicochemical Descriptors

Cross References