EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X019Z9S1DL
EPA CompTox	DTXSID70891503

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X019Z9S1DL

EPA CompTox

DTXSID70891503


InChI Key	HODZDDDNGRLGSI-UHFFFAOYSA-N
Smiles	CN(CC1=Nc2c(N)nc(N)nc2NC1=O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
InChI	InChI=1S/C20H22N8O6/c1-28(8-12-18(32)26-16-14(23-12)15(21)25-20(22)27-16)10-4-2-9(3-5-10)17(31)24-11(19(33)34)6-7-13(29)30/h2-5,11H,6-8H2,1H3,(H,24,31)(H,29,30)(H,33,34)(H5,21,22,25,26,27,32)

InChI Key

HODZDDDNGRLGSI-UHFFFAOYSA-N

Smiles

CN(CC1=Nc2c(N)nc(N)nc2NC1=O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O

InChI

InChI=1S/C20H22N8O6/c1-28(8-12-18(32)26-16-14(23-12)15(21)25-20(22)27-16)10-4-2-9(3-5-10)17(31)24-11(19(33)34)6-7-13(29)30/h2-5,11H,6-8H2,1H3,(H,24,31)(H,29,30)(H,33,34)(H5,21,22,25,26,27,32)

Property Name	Value
Molecular Formula	C20H22N8O6
Molecular Weight	470.17
AlogP	-0.66
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	9.0
Polar Surface Area	231.24
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C20H22N8O6

Molecular Weight

470.17

AlogP

-0.66

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

9.0

Polar Surface Area

231.24

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	5939-37-7
NORMAN SUSDAT
FDA SRS	X019Z9S1DL
PubChem	5385077
ChemSpider	4532295.0

Resources

Reference

CAS NUMBER

5939-37-7

NORMAN SUSDAT

FDA SRS

X019Z9S1DL

PubChem

5385077

ChemSpider

4532295.0

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

7-HYDROXYMETHOTREXATE

Structure

Physicochemical Descriptors

Cross References