EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RR302AR19Y
EPA CompTox	DTXSID40164877

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RR302AR19Y

EPA CompTox

DTXSID40164877


InChI Key	WHHHJDGNBVQNAU-UHFFFAOYSA-N
Smiles	CCN1C=C(C(O)=O)C(=O)c2ccc(Cc3ccccc3)nc12
InChI	InChI=1S/C18H16N2O3/c1-2-20-11-15(18(22)23)16(21)14-9-8-13(19-17(14)20)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,22,23)

InChI Key

WHHHJDGNBVQNAU-UHFFFAOYSA-N

Smiles

CCN1C=C(C(O)=O)C(=O)c2ccc(Cc3ccccc3)nc12

InChI

InChI=1S/C18H16N2O3/c1-2-20-11-15(18(22)23)16(21)14-9-8-13(19-17(14)20)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,22,23)

Property Name	Value
Molecular Formula	C18H16N2O3
Molecular Weight	308.12
AlogP	2.71
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	72.19
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H16N2O3

Molecular Weight

308.12

AlogP

2.71

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

72.19

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	15180-02-6
NORMAN SUSDAT
FDA SRS	RR302AR19Y

Resources

Reference

CAS NUMBER

15180-02-6

NORMAN SUSDAT

FDA SRS

RR302AR19Y

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

AMFONELIC ACID

Structure

Physicochemical Descriptors

Cross References