EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	778XL6VBS8
EPA CompTox	DTXSID3045564

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

778XL6VBS8

EPA CompTox

DTXSID3045564


InChI Key	VVIAGPKUTFNRDU-QWHCGFSZSA-N
Smiles	Nc1nc(=O)c2N(C=O)[C@@H](CNc3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O)CNc2[nH]1
InChI	InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13+/m0/s1

InChI Key

VVIAGPKUTFNRDU-QWHCGFSZSA-N

Smiles

Nc1nc(=O)c2N(C=O)[C@@H](CNc3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O)CNc2[nH]1

InChI

InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13+/m0/s1

Property Name	Value
Molecular Formula	C20H23N7O7
Molecular Weight	473.17
AlogP	-0.49
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	10.0
Polar Surface Area	220.83
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C20H23N7O7

Molecular Weight

473.17

AlogP

-0.49

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

10.0

Polar Surface Area

220.83

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	80433-71-2
NORMAN SUSDAT
FDA SRS	778XL6VBS8
PubChem	3033683
ChemSpider	2298303.0

Resources

Reference

CAS NUMBER

80433-71-2

NORMAN SUSDAT

FDA SRS

778XL6VBS8

PubChem

3033683

ChemSpider

2298303.0

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

CALCIUM (6S)-FOLINATE

Structure

Physicochemical Descriptors

Cross References