EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	GFXMMQGKVWXAND-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1ccc(COC(=O)C2N3C(C(NC(=O)Cc4ccccc4)C3=O)S(=O)CC2=C)cc1
InChI	InChI=1S/C23H21N3O7S/c1-14-13-34(32)22-19(24-18(27)11-15-5-3-2-4-6-15)21(28)25(22)20(14)23(29)33-12-16-7-9-17(10-8-16)26(30)31/h2-10,19-20,22H,1,11-13H2,(H,24,27)

InChI Key

GFXMMQGKVWXAND-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1ccc(COC(=O)C2N3C(C(NC(=O)Cc4ccccc4)C3=O)S(=O)CC2=C)cc1

InChI

InChI=1S/C23H21N3O7S/c1-14-13-34(32)22-19(24-18(27)11-15-5-3-2-4-6-15)21(28)25(22)20(14)23(29)33-12-16-7-9-17(10-8-16)26(30)31/h2-10,19-20,22H,1,11-13H2,(H,24,27)

Property Name	Value
Molecular Formula	C23H21N3O7S1
Molecular Weight	483.11
AlogP	2.06
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	139.41
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C23H21N3O7S1

Molecular Weight

483.11

AlogP

2.06

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

139.41

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	76109-32-5
NORMAN SUSDAT
PubChem	9982751
ChemSpider	8158341.0

Resources

Reference

CAS NUMBER

76109-32-5

NORMAN SUSDAT

PubChem

9982751

ChemSpider

8158341.0

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

(1S,4R,6R,7R)-(4-NITROPHENYLMETHYL)3-METHYLENE-1-OXO-7-PHENYLACETAMIDO-CEPHAM-4-CARBOXYLATE

Structure

Physicochemical Descriptors

Cross References