EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	63DKU1M0XK
EPA CompTox	DTXSID10168241

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

63DKU1M0XK

EPA CompTox

DTXSID10168241


InChI Key	WSJBSKRPKADYRQ-UHFFFAOYSA-N
Smiles	O=C2C(NC=O)=C(C)N(C)N2c1ccccc1
InChI	InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)

InChI Key

WSJBSKRPKADYRQ-UHFFFAOYSA-N

Smiles

O=C2C(NC=O)=C(C)N(C)N2c1ccccc1

InChI

InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)

Property Name	Value
Molecular Formula	C12H13N3O2
Molecular Weight	231.1
AlogP	1.7
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	59.52
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H13N3O2

Molecular Weight

231.1

AlogP

1.7

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

59.52

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	1672-58-8
NORMAN SUSDAT
FDA SRS	63DKU1M0XK
PubChem	72666
ChemSpider	65525.0

Resources

Reference

CAS NUMBER

1672-58-8

NORMAN SUSDAT

FDA SRS

63DKU1M0XK

PubChem

72666

ChemSpider

65525.0

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

4-FORMYLAMINOANTIPYRINE

Structure

Physicochemical Descriptors

Cross References