EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6BDS7F2FD2
EPA CompTox	DTXSID0070861

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6BDS7F2FD2

EPA CompTox

DTXSID0070861


InChI Key	SQTIJQJOTPMGND-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCC=Nc1ccccc1C(=O)OC
InChI	InChI=1S/C20H31NO2/c1-3-4-5-6-7-8-9-10-11-14-17-21-19-16-13-12-15-18(19)20(22)23-2/h12-13,15-17H,3-11,14H2,1-2H3

InChI Key

SQTIJQJOTPMGND-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCC=Nc1ccccc1C(=O)OC

InChI

InChI=1S/C20H31NO2/c1-3-4-5-6-7-8-9-10-11-14-17-21-19-16-13-12-15-18(19)20(22)23-2/h12-13,15-17H,3-11,14H2,1-2H3

Property Name	Value
Molecular Formula	C20H31N1O2
Molecular Weight	317.24
AlogP	6.1
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	12.0
Polar Surface Area	38.66
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C20H31N1O2

Molecular Weight

317.24

AlogP

6.1

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

12.0

Polar Surface Area

38.66

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	67924-14-5
NORMAN SUSDAT
FDA SRS	6BDS7F2FD2
ChemSpider	95627.0

Resources

Reference

CAS NUMBER

67924-14-5

NORMAN SUSDAT

FDA SRS

6BDS7F2FD2

ChemSpider

95627.0

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

BENZOIC ACID, 2-(DODECYLIDENEAMINO)-, METHYL ESTER

Structure

Physicochemical Descriptors

Cross References