EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TYK22LML8F
EPA CompTox	DTXSID4048278

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TYK22LML8F

EPA CompTox

DTXSID4048278


InChI Key	ZNOVTXRBGFNYRX-STQMWFEESA-N
Smiles	O=C(O)C(NC(=O)c1ccc(cc1)NCC3N(/C2=C(/N/C(=NC2=O)N)NC3)C)CCC(=O)O
InChI	InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m0/s1

InChI Key

ZNOVTXRBGFNYRX-STQMWFEESA-N

Smiles

O=C(O)C(NC(=O)c1ccc(cc1)NCC3N(/C2=C(/N/C(=NC2=O)N)NC3)C)CCC(=O)O

InChI

InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m0/s1

Property Name	Value
Molecular Formula	C20H25N7O6
Molecular Weight	459.19
AlogP	-0.02
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	9.0
Polar Surface Area	203.76
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C20H25N7O6

Molecular Weight

459.19

AlogP

-0.02

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

9.0

Polar Surface Area

203.76

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	134-35-0
NORMAN SUSDAT
FDA SRS	TYK22LML8F
PubChem	444412
ChemSpider	388371.0

Resources

Reference

CAS NUMBER

134-35-0

NORMAN SUSDAT

FDA SRS

TYK22LML8F

PubChem

444412

ChemSpider

388371.0

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

5-METHYLTETRAHYDROFOLIC ACID

Structure

Physicochemical Descriptors

Cross References