EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	X8FX60E66D
EPA CompTox	DTXSID2074956

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

X8FX60E66D

EPA CompTox

DTXSID2074956


InChI Key	CKTSBUTUHBMZGZ-SHYZEUOFSA-N
Smiles	[Cl-].NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO)O2.[H+]
InChI	InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1

InChI Key

CKTSBUTUHBMZGZ-SHYZEUOFSA-N

Smiles

[Cl-].NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO)O2.[H+]

InChI

InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1

Property Name	Value
Molecular Formula	C9H13N3O4
Molecular Weight	227.09
AlogP	-1.29
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	111.59
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C9H13N3O4

Molecular Weight

227.09

AlogP

-1.29

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

111.59

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	3992-42-5
NORMAN SUSDAT
FDA SRS	X8FX60E66D

Resources

Reference

CAS NUMBER

3992-42-5

NORMAN SUSDAT

FDA SRS

X8FX60E66D

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2'-DEOXYCYTIDINE HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References