EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H19C446XXB
EPA CompTox	DTXSID7046752

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H19C446XXB

EPA CompTox

DTXSID7046752


InChI Key	XLHNAFUKOSPOAT-UHFFFAOYSA-N
Smiles	CCC1(O)C(=O)OCC2=C1C=C3N(Cc4cc5cc(ccc5nc34)[N+]([O-])=O)C2=O
InChI	InChI=1S/C20H15N3O6/c1-2-20(26)14-7-16-17-11(8-22(16)18(24)13(14)9-29-19(20)25)5-10-6-12(23(27)28)3-4-15(10)21-17/h3-7,26H,2,8-9H2,1H3

InChI Key

XLHNAFUKOSPOAT-UHFFFAOYSA-N

Smiles

CCC1(O)C(=O)OCC2=C1C=C3N(Cc4cc5cc(ccc5nc34)[N+]([O-])=O)C2=O

InChI

InChI=1S/C20H15N3O6/c1-2-20(26)14-7-16-17-11(8-22(16)18(24)13(14)9-29-19(20)25)5-10-6-12(23(27)28)3-4-15(10)21-17/h3-7,26H,2,8-9H2,1H3

Property Name	Value
Molecular Formula	C20H15N3O6
Molecular Weight	393.1
AlogP	1.99
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	124.56
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C20H15N3O6

Molecular Weight

393.1

AlogP

1.99

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

124.56

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	91421-42-0
NORMAN SUSDAT
FDA SRS	H19C446XXB

Resources

Reference

CAS NUMBER

91421-42-0

NORMAN SUSDAT

FDA SRS

H19C446XXB

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

9-NITROCAMPTOTHECIN

Structure

Physicochemical Descriptors

Cross References