EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NLB430F005

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NLB430F005


InChI Key	HKMUGCUFXWTNSP-UHFFFAOYSA-N
Smiles	Cc1cc(=O)n2COc3c2c1cc1c(CO)cc(=O)n(C)c31
InChI	InChI=1S/C16H14N2O4/c1-8-3-13(21)18-7-22-16-14-11(5-10(8)15(16)18)9(6-19)4-12(20)17(14)2/h3-5,19H,6-7H2,1-2H3

InChI Key

HKMUGCUFXWTNSP-UHFFFAOYSA-N

Smiles

Cc1cc(=O)n2COc3c2c1cc1c(CO)cc(=O)n(C)c31

InChI

InChI=1S/C16H14N2O4/c1-8-3-13(21)18-7-22-16-14-11(5-10(8)15(16)18)9(6-19)4-12(20)17(14)2/h3-5,19H,6-7H2,1-2H3

Property Name	Value
Molecular Formula	C16H14N2O4
Molecular Weight	298.1
AlogP	1.0
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	73.46
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H14N2O4

Molecular Weight

298.1

AlogP

1.0

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

73.46

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	30408-30-1
NORMAN SUSDAT
FDA SRS	NLB430F005
PubChem	169159
ChemSpider	147953.0

Resources

Reference

CAS NUMBER

30408-30-1

NORMAN SUSDAT

FDA SRS

NLB430F005

PubChem

169159

ChemSpider

147953.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

NYBOMYCIN

Structure

Physicochemical Descriptors

Cross References