EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40239877

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40239877


InChI Key	URVHSUKDZZAPTI-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCC1=C(O)C2=CC=CC=C2C=C1
InChI	InChI=1S/C22H32O/c1-2-3-4-5-6-7-8-9-10-11-15-20-18-17-19-14-12-13-16-21(19)22(20)23/h12-14,16-18,23H,2-11,15H2,1H3

InChI Key

URVHSUKDZZAPTI-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCC1=C(O)C2=CC=CC=C2C=C1

InChI

InChI=1S/C22H32O/c1-2-3-4-5-6-7-8-9-10-11-15-20-18-17-19-14-12-13-16-21(19)22(20)23/h12-14,16-18,23H,2-11,15H2,1H3

Property Name	Value
Molecular Formula	C22H32O1
Molecular Weight	312.25
AlogP	7.01
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	20.23
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C22H32O1

Molecular Weight

312.25

AlogP

7.01

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

11.0

Polar Surface Area

20.23

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	93904-93-9
NORMAN SUSDAT
PubChem	3022871
ChemSpider	2289258.0

Resources

Reference

CAS NUMBER

93904-93-9

NORMAN SUSDAT

PubChem

3022871

ChemSpider

2289258.0

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

DODECYL-1-NAPHTHOL

Structure

Physicochemical Descriptors

Cross References