EcoDrugPlus


Synonyms	Nik-333 Peretinoin
Status
Molecule Category	Free-form
UNII	11ALM7A4RV

Synonyms

Nik-333

Peretinoin

Status

Molecule Category

Free-form

UNII

11ALM7A4RV


InChI Key	UUBHZHZSIKRVIV-KCXSXWJSSA-N
Smiles	CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C(=O)O
InChI	InChI=1S/C20H30O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h8-9,11,13-15H,6-7,10,12H2,1-5H3,(H,21,22)/b14-8+,17-11+,18-13+,19-15+

InChI Key

UUBHZHZSIKRVIV-KCXSXWJSSA-N

Smiles

CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C(=O)O

InChI

InChI=1S/C20H30O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h8-9,11,13-15H,6-7,10,12H2,1-5H3,(H,21,22)/b14-8+,17-11+,18-13+,19-15+

Property Name	Value
Molecular Formula	C20H30O2
Molecular Weight	302.46
AlogP	5.99
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	37.3
Molecular species	ACID
Aromatic Rings	0.0
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C20H30O2

Molecular Weight

302.46

AlogP

5.99

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

37.3

Molecular species

ACID

Aromatic Rings

0.0

Heavy Atoms

22.0

Resources	Reference
ChEMBL	CHEMBL4303228
FDA SRS	11ALM7A4RV
SureChEMBL	SCHEMBL431954
ZINC	ZINC000030691356

Resources

Reference

ChEMBL

FDA SRS

SureChEMBL

ZINC

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

PERETINOIN

Structure

Physicochemical Descriptors

Cross References