EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JYB41CTM2Q
EPA CompTox	DTXSID3022588

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JYB41CTM2Q

EPA CompTox

DTXSID3022588


InChI Key	TVZGACDUOSZQKY-UHFFFAOYSA-N
Smiles	C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N
InChI	InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)

InChI Key

TVZGACDUOSZQKY-UHFFFAOYSA-N

Smiles

C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N

InChI

InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)

Property Name	Value
Molecular Formula	C19H20N8O5
Molecular Weight	440.16
AlogP	0.07
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	9.0
Polar Surface Area	220.06
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C19H20N8O5

Molecular Weight

440.16

AlogP

0.07

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

9.0

Polar Surface Area

220.06

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	54-62-6
NORMAN SUSDAT
FDA SRS	JYB41CTM2Q
PubChem	2154
ChemSpider	148126.0

Resources

Reference

CAS NUMBER

54-62-6

NORMAN SUSDAT

FDA SRS

JYB41CTM2Q

PubChem

2154

ChemSpider

148126.0

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-AMINOFOLIC ACID

Structure

Physicochemical Descriptors

Cross References