EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID0049650

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID0049650


InChI Key	BUYGZEAOFCSTDO-UHFFFAOYSA-N
Smiles	CC(O)CN.CCCCCCCCCCCCC1=CC=CC=C1
InChI	InChI=1S/C18H30.C3H9NO/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;1-3(5)2-4/h11,13-14,16-17H,2-10,12,15H2,1H3;3,5H,2,4H2,1H3

InChI Key

BUYGZEAOFCSTDO-UHFFFAOYSA-N

Smiles

CC(O)CN.CCCCCCCCCCCCC1=CC=CC=C1

InChI

InChI=1S/C18H30.C3H9NO/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;1-3(5)2-4/h11,13-14,16-17H,2-10,12,15H2,1H3;3,5H,2,4H2,1H3

Property Name	Value
Molecular Formula	C21H39NO
Molecular Weight	321.3
AlogP	5.48
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	12.0
Polar Surface Area	46.25
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C21H39NO

Molecular Weight

321.3

AlogP

5.48

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

12.0

Polar Surface Area

46.25

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	42504-46-1
NORMAN SUSDAT
PubChem	138394836

Resources

Reference

CAS NUMBER

42504-46-1

NORMAN SUSDAT

PubChem

138394836

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

BENZENESULFONIC ACID, DODECYL-, COMPD. WITH 1-AMINO-2-PROPANOL(1:1)

Structure

Physicochemical Descriptors

Cross References