EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NER31DE951
EPA CompTox	DTXSID80199865

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NER31DE951

EPA CompTox

DTXSID80199865


InChI Key	JILCEWWZTBBOFS-UHFFFAOYSA-N
Smiles	CNc1c(C)n(C)n(-c2ccccc2)c1=O
InChI	InChI=1S/C12H15N3O/c1-9-11(13-2)12(16)15(14(9)3)10-7-5-4-6-8-10/h4-8,13H,1-3H3

InChI Key

JILCEWWZTBBOFS-UHFFFAOYSA-N

Smiles

CNc1c(C)n(C)n(-c2ccccc2)c1=O

InChI

InChI=1S/C12H15N3O/c1-9-11(13-2)12(16)15(14(9)3)10-7-5-4-6-8-10/h4-8,13H,1-3H3

Property Name	Value
Molecular Formula	C12H15N3O1
Molecular Weight	217.12
AlogP	1.53
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	38.96
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H15N3O1

Molecular Weight

217.12

AlogP

1.53

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

38.96

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	519-98-2
NORMAN SUSDAT
FDA SRS	NER31DE951
PubChem	10618
ChemSpider	10173.0

Resources

Reference

CAS NUMBER

519-98-2

NORMAN SUSDAT

FDA SRS

NER31DE951

PubChem

10618

ChemSpider

10173.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

NORAMIDOPYRINE

Structure

Physicochemical Descriptors

Cross References