EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HPI5A94GD9

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HPI5A94GD9


InChI Key	IOBGSBHSYBMQNZ-ANBJPEIOSA-N
Smiles	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)NC3=CN=C(NC3=O)Nc4ccc(cc4)[S](N)(=O)=O)c5ccc(O)cc5)C(=O)N2[C@H]1C(O)=O
InChI	InChI=1S/C27H28N8O9S2/c1-27(2)19(24(40)41)35-22(39)18(23(35)45-27)32-21(38)17(12-3-7-14(36)8-4-12)33-26(42)31-16-11-29-25(34-20(16)37)30-13-5-9-15(10-6-13)46(28,43)44/h3-10,17-19,23,36H,11H2,1-2H3,(H,32,38)(H,33,42)(H,40,41)(H2,28,43,44)(H2,29,30,34,37)/b31-16+/t17-,18-,19+,23-/m1/s1

InChI Key

IOBGSBHSYBMQNZ-ANBJPEIOSA-N

Smiles

CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)NC3=CN=C(NC3=O)Nc4ccc(cc4)[S](N)(=O)=O)c5ccc(O)cc5)C(=O)N2[C@H]1C(O)=O

InChI

InChI=1S/C27H28N8O9S2/c1-27(2)19(24(40)41)35-22(39)18(23(35)45-27)32-21(38)17(12-3-7-14(36)8-4-12)33-26(42)31-16-11-29-25(34-20(16)37)30-13-5-9-15(10-6-13)46(28,43)44/h3-10,17-19,23,36H,11H2,1-2H3,(H,32,38)(H,33,42)(H,40,41)(H2,28,43,44)(H2,29,30,34,37)/b31-16+/t17-,18-,19+,23-/m1/s1

Property Name	Value
Molecular Formula	C27H28N8O9S2
Molecular Weight	672.14
AlogP	1.35
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	7.0
Polar Surface Area	272.52
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C27H28N8O9S2

Molecular Weight

672.14

AlogP

1.35

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

7.0

Polar Surface Area

272.52

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	82509-56-6
NORMAN SUSDAT
FDA SRS	HPI5A94GD9

Resources

Reference

CAS NUMBER

82509-56-6

NORMAN SUSDAT

FDA SRS

HPI5A94GD9

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...

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Last update: Monday, 3 November 2025

PIROXICILLIN

Structure

Physicochemical Descriptors

Cross References