EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3I12WH4EWF
EPA CompTox	DTXSID4045424

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3I12WH4EWF

EPA CompTox

DTXSID4045424


InChI Key	RCIMBBZXSXFZBV-UHFFFAOYSA-N
Smiles	CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCCC1
InChI	InChI=1S/C14H16N4O3/c1-2-17-8-10(13(20)21)11(19)9-7-15-14(16-12(9)17)18-5-3-4-6-18/h7-8H,2-6H2,1H3,(H,20,21)

InChI Key

RCIMBBZXSXFZBV-UHFFFAOYSA-N

Smiles

CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCCC1

InChI

InChI=1S/C14H16N4O3/c1-2-17-8-10(13(20)21)11(19)9-7-15-14(16-12(9)17)18-5-3-4-6-18/h7-8H,2-6H2,1H3,(H,20,21)

Property Name	Value
Molecular Formula	C14H16N4O3
Molecular Weight	288.12
AlogP	1.11
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	88.32
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C14H16N4O3

Molecular Weight

288.12

AlogP

1.11

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

88.32

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	19562-30-2
NORMAN SUSDAT
FDA SRS	3I12WH4EWF
PubChem	4855
ChemSpider	4689.0

Resources

Reference

CAS NUMBER

19562-30-2

NORMAN SUSDAT

FDA SRS

3I12WH4EWF

PubChem

4855

ChemSpider

4689.0

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

PIROMIDIC ACID

Structure

Physicochemical Descriptors

Cross References