EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C7H9M9492J
EPA CompTox	DTXSID301024624

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C7H9M9492J

EPA CompTox

DTXSID301024624


InChI Key	BWENFVHXWNVVGN-OAFZBRQQSA-N
Smiles	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)/N=C/c4ccco4)C(=O)O)C
InChI	InChI=1S/C21H21N3O6S/c1-21(2)16(20(28)29)24-18(27)15(19(24)31-21)23-17(26)14(11-5-7-12(25)8-6-11)22-10-13-4-3-9-30-13/h3-10,14-16,19,25H,1-2H3,(H,23,26)(H,28,29)/t14-,15-,16+,19-/m1/s1

InChI Key

BWENFVHXWNVVGN-OAFZBRQQSA-N

Smiles

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)/N=C/c4ccco4)C(=O)O)C

InChI

InChI=1S/C21H21N3O6S/c1-21(2)16(20(28)29)24-18(27)15(19(24)31-21)23-17(26)14(11-5-7-12(25)8-6-11)22-10-13-4-3-9-30-13/h3-10,14-16,19,25H,1-2H3,(H,23,26)(H,28,29)/t14-,15-,16+,19-/m1/s1

Property Name	Value
Molecular Formula	C21H21N3O6S1
Molecular Weight	443.12
AlogP	2.62
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	135.93
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C21H21N3O6S1

Molecular Weight

443.12

AlogP

2.62

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

135.93

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	78186-33-1
NORMAN SUSDAT
FDA SRS	C7H9M9492J
ChemSpider	16736676.0

Resources

Reference

CAS NUMBER

78186-33-1

NORMAN SUSDAT

FDA SRS

C7H9M9492J

ChemSpider

16736676.0

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

FUMOXICILLIN

Structure

Physicochemical Descriptors

Cross References