EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID90916444

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID90916444


InChI Key	RHKSXKSWCDDUKD-UHFFFAOYSA-N
Smiles	OCCN(CCO)CCO.CCCCC(CC)CN(C)C(=O)C1=CC=CC=C1C(O)=O
InChI	InChI=1S/C17H25NO3.C6H15NO3/c1-4-6-9-13(5-2)12-18(3)16(19)14-10-7-8-11-15(14)17(20)21;8-4-1-7(2-5-9)3-6-10/h7-8,10-11,13H,4-6,9,12H2,1-3H3,(H,20,21);8-10H,1-6H2

InChI Key

RHKSXKSWCDDUKD-UHFFFAOYSA-N

Smiles

OCCN(CCO)CCO.CCCCC(CC)CN(C)C(=O)C1=CC=CC=C1C(O)=O

InChI

InChI=1S/C17H25NO3.C6H15NO3/c1-4-6-9-13(5-2)12-18(3)16(19)14-10-7-8-11-15(14)17(20)21;8-4-1-7(2-5-9)3-6-10/h7-8,10-11,13H,4-6,9,12H2,1-3H3,(H,20,21);8-10H,1-6H2

Property Name	Value
Molecular Formula	C23H40N2O6
Molecular Weight	440.29
AlogP	1.94
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	14.0
Polar Surface Area	121.54
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C23H40N2O6

Molecular Weight

440.29

AlogP

1.94

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

14.0

Polar Surface Area

121.54

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	94109-18-9
NORMAN SUSDAT
PubChem	44146957

Resources

Reference

CAS NUMBER

94109-18-9

NORMAN SUSDAT

PubChem

44146957

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

BENZOIC ACID, 2-[[(2-ETHYLHEXYL)METHYLAMINO]CARBONYL]-, COMPD. WITH2,2',2''-NITRILOTRIS[ETHANOL] (1:1)

Structure

Physicochemical Descriptors

Cross References