EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KXP0KNM559
EPA CompTox	DTXSID401027140

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KXP0KNM559

EPA CompTox

DTXSID401027140


InChI Key	OZRNSSUDZOLUSN-LBPRGKRZSA-N
Smiles	C1C(=NC2=C(N1)NC(=NC2=O)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
InChI	InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1

InChI Key

OZRNSSUDZOLUSN-LBPRGKRZSA-N

Smiles

C1C(=NC2=C(N1)NC(=NC2=O)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O

InChI

InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1

Property Name	Value
Molecular Formula	C19H21N7O6
Molecular Weight	443.16
AlogP	0.25
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	9.0
Polar Surface Area	212.88
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C19H21N7O6

Molecular Weight

443.16

AlogP

0.25

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

9.0

Polar Surface Area

212.88

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	4033-27-6
NORMAN SUSDAT
FDA SRS	KXP0KNM559
PubChem	98792
ChemSpider	89228.0

Resources

Reference

CAS NUMBER

4033-27-6

NORMAN SUSDAT

FDA SRS

KXP0KNM559

PubChem

98792

ChemSpider

89228.0

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

DIHYDROFOLIC ACID

Structure

Physicochemical Descriptors

Cross References