EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	3H4OD401LF
EPA CompTox	DTXSID80873395

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

3H4OD401LF

EPA CompTox

DTXSID80873395


InChI Key	CELKBRMLNUNCIP-UHFFFAOYSA-M
Smiles	[Na+].[O-]C(=O)c1ccccc1O.NC(=O)NN=C1C=C2/C(=CC1=O)N(C)CC2O
InChI	InChI=1/C10H12N4O3.C7H6O3.Na/c1-14-4-9(16)5-2-6(12-13-10(11)17)8(15)3-7(5)14;8-6-4-2-1-3-5(6)7(9)10;/h2-3,9,16H,4H2,1H3,(H3,11,13,17);1-4,8H,(H,9,10);/q;;+1/p-1

InChI Key

CELKBRMLNUNCIP-UHFFFAOYSA-M

Smiles

[Na+].[O-]C(=O)c1ccccc1O.NC(=O)NN=C1C=C2/C(=CC1=O)N(C)CC2O

InChI

InChI=1/C10H12N4O3.C7H6O3.Na/c1-14-4-9(16)5-2-6(12-13-10(11)17)8(15)3-7(5)14;8-6-4-2-1-3-5(6)7(9)10;/h2-3,9,16H,4H2,1H3,(H3,11,13,17);1-4,8H,(H,9,10);/q;;+1/p-1

Property Name	Value
Molecular Formula	C17H17N4NaO6
Molecular Weight	396.1
AlogP	-3.98
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	2.0
Polar Surface Area	169.37
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C17H17N4NaO6

Molecular Weight

396.1

AlogP

-3.98

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

2.0

Polar Surface Area

169.37

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	13051-01-9
NORMAN SUSDAT
FDA SRS	3H4OD401LF

Resources

Reference

CAS NUMBER

13051-01-9

NORMAN SUSDAT

FDA SRS

3H4OD401LF

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

CARBAZOCHROME SALICYLATE

Structure

Physicochemical Descriptors

Cross References