EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	O957UYB9DY
EPA CompTox	DTXSID1040374

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

O957UYB9DY

EPA CompTox

DTXSID1040374


InChI Key	PVTHJAPFENJVNC-UQTMRZPGSA-N
Smiles	CC1C(CC(C(O1)OC2C(C(C(C(C2O)O)O)O)O)N)N=C(C(=O)O)N
InChI	InChI=1S/C14H25N3O9/c1-3-5(17-12(16)13(23)24)2-4(15)14(25-3)26-11-9(21)7(19)6(18)8(20)10(11)22/h3-11,14,18-22H,2,15H2,1H3,(H2,16,17)(H,23,24)/t3-,4+,5+,6?,7+,8+,9-,10+,11?,14-/m1/s1

InChI Key

PVTHJAPFENJVNC-UQTMRZPGSA-N

Smiles

CC1C(CC(C(O1)OC2C(C(C(C(C2O)O)O)O)O)N)N=C(C(=O)O)N

InChI

InChI=1S/C14H25N3O9/c1-3-5(17-12(16)13(23)24)2-4(15)14(25-3)26-11-9(21)7(19)6(18)8(20)10(11)22/h3-11,14,18-22H,2,15H2,1H3,(H2,16,17)(H,23,24)/t3-,4+,5+,6?,7+,8+,9-,10+,11?,14-/m1/s1

Property Name	Value
Molecular Formula	C14H25N3O9
Molecular Weight	379.16
AlogP	-4.54
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	3.0
Polar Surface Area	221.31
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C14H25N3O9

Molecular Weight

379.16

AlogP

-4.54

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

3.0

Polar Surface Area

221.31

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	6980-18-3
NORMAN SUSDAT
FDA SRS	O957UYB9DY
PubChem	65174

Resources

Reference

CAS NUMBER

6980-18-3

NORMAN SUSDAT

FDA SRS

O957UYB9DY

PubChem

65174

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

KASUGAMYCIN

Structure

Physicochemical Descriptors

Cross References