EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	104NHK678E
EPA CompTox	DTXSID901023898

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

104NHK678E

EPA CompTox

DTXSID901023898


InChI Key	FRUAVHAXMXYUGM-NFFDBFGFSA-N
Smiles	CC(C)C[C@H](C(=O)N[C@H]1[C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)O)OC(=O)C3=CC=CO3
InChI	InChI=1S/C19H24N2O7S/c1-9(2)8-11(28-18(26)10-6-5-7-27-10)14(22)20-12-15(23)21-13(17(24)25)19(3,4)29-16(12)21/h5-7,9,11-13,16H,8H2,1-4H3,(H,20,22)(H,24,25)/t11-,12-,13+,16-/m1/s1

InChI Key

FRUAVHAXMXYUGM-NFFDBFGFSA-N

Smiles

CC(C)C[C@H](C(=O)N[C@H]1[C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)O)OC(=O)C3=CC=CO3

InChI

InChI=1S/C19H24N2O7S/c1-9(2)8-11(28-18(26)10-6-5-7-27-10)14(22)20-12-15(23)21-13(17(24)25)19(3,4)29-16(12)21/h5-7,9,11-13,16H,8H2,1-4H3,(H,20,22)(H,24,25)/t11-,12-,13+,16-/m1/s1

Property Name	Value
Molecular Formula	C19H24N2O7S1
Molecular Weight	424.13
AlogP	2.32
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	129.64
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C19H24N2O7S1

Molecular Weight

424.13

AlogP

2.32

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

129.64

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	54340-65-7
NORMAN SUSDAT
FDA SRS	104NHK678E
PubChem	9979762
ChemSpider	8155354.0

Resources

Reference

CAS NUMBER

54340-65-7

NORMAN SUSDAT

FDA SRS

104NHK678E

PubChem

9979762

ChemSpider

8155354.0

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, 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

FURBUCILLIN

Structure

Physicochemical Descriptors

Cross References