EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5Q95C8RK37
EPA CompTox	DTXSID301170419

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5Q95C8RK37

EPA CompTox

DTXSID301170419


InChI Key	LMGNGGBSQVPQCO-UHFFFAOYSA-N
Smiles	N#CC(=CNC=1C=CC=CC1)CC2=CC(OC)=C(OC)C(OC)=C2
InChI	InChI=1/C19H20N2O3/c1-22-17-10-14(11-18(23-2)19(17)24-3)9-15(12-20)13-21-16-7-5-4-6-8-16/h4-8,10-11,13,21H,9H2,1-3H3

InChI Key

LMGNGGBSQVPQCO-UHFFFAOYSA-N

Smiles

N#CC(=CNC=1C=CC=CC1)CC2=CC(OC)=C(OC)C(OC)=C2

InChI

InChI=1/C19H20N2O3/c1-22-17-10-14(11-18(23-2)19(17)24-3)9-15(12-20)13-21-16-7-5-4-6-8-16/h4-8,10-11,13,21H,9H2,1-3H3

Property Name	Value
Molecular Formula	C19H20N2O3
Molecular Weight	324.15
AlogP	3.77
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	63.51
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C19H20N2O3

Molecular Weight

324.15

AlogP

3.77

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

63.51

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	30078-48-9
NORMAN SUSDAT
FDA SRS	5Q95C8RK37
PubChem	121623

Resources

Reference

CAS NUMBER

30078-48-9

NORMAN SUSDAT

FDA SRS

5Q95C8RK37

PubChem

121623

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

3-ANILINO-2-(3,4,5,-TRIMETHOXYBENZYL)ACRYLONITRILE

Structure

Physicochemical Descriptors

Cross References