EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DWA2JG4TUB
EPA CompTox	DTXSID90897188

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DWA2JG4TUB

EPA CompTox

DTXSID90897188


InChI Key	PGNNCKRULFMGMF-UHFFFAOYSA-N
Smiles	O=C2c1ccccc1C(=O)C(O)=C2CCCCCCCCCCCC
InChI	InChI=1S/C22H30O3/c1-2-3-4-5-6-7-8-9-10-11-16-19-20(23)17-14-12-13-15-18(17)21(24)22(19)25/h12-15,19H,2-11,16H2,1H3

InChI Key

PGNNCKRULFMGMF-UHFFFAOYSA-N

Smiles

O=C2c1ccccc1C(=O)C(O)=C2CCCCCCCCCCCC

InChI

InChI=1S/C22H30O3/c1-2-3-4-5-6-7-8-9-10-11-16-19-20(23)17-14-12-13-15-18(17)21(24)22(19)25/h12-15,19H,2-11,16H2,1H3

Property Name	Value
Molecular Formula	C22H30O3
Molecular Weight	342.22
AlogP	5.56
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	11.0
Polar Surface Area	51.21
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C22H30O3

Molecular Weight

342.22

AlogP

5.56

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

11.0

Polar Surface Area

51.21

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	57960-31-3
NORMAN SUSDAT
FDA SRS	DWA2JG4TUB

Resources

Reference

CAS NUMBER

57960-31-3

NORMAN SUSDAT

FDA SRS

DWA2JG4TUB

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

2-DODECYL-3-HYDROXY-1,4-NAPHTHOQUINONE

Structure

Physicochemical Descriptors

Cross References