기본 정보
- CAS
19165-63-0- 표준 SMILES
C[C@@H]1Cc2c(Cl)cc(C(=O)O)c(O)c2C(=O)O1- InChIKey
OSFWJKYWJMZKSM-SCSAIBSYSA-N- 분자식
- C11H9ClO5
- 평균 분자량
- 256.64 g/mol
- 단동위원소 질량
- 256.0138511
개요
Ochratoxin alpha is a member of the class of isocoumarins that is 1-oxo-3,4-dihydro-2-benzopyran-7-carboxylic acid carrying additional methyl, chloro and hydroxy substituents at positions 3, 5 and 8 respectively. A non-toxic metabolite of the mycotoxin ochratoxin A. It has a role as a human xenobiotic metabolite, a bacterial xenobiotic metabolite, a marine xenobiotic metabolite and a human urinary metabolite. It is a member of benzoic acids, a member of phenols, an organochlorine compound, a member of isocoumarins and a member of isochromanes. It is a conjugate acid of an ochratoxin alpha(1-).
이름 및 식별자
- 우선 이름
- Ochratoxin alpha
- IUPAC
- (3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid
- 영어명
- 5-Chloro-8-hydroxy-3-methyl-1-oxoisochroman-7-carboxylic acid
- 분자식
- C11H9ClO5
- 분자량
- 256.64
이름 및 동의어
Ochratoxin alpha19165-63-0alpha-Ochratoxin(R)-Ochratoxin |A(R)-ochratoxin alpha(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acidEB6BD1257Y(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid(R)-5-chloro-8-hydroxy-3-methyl-1-oxoisochroman-7-carboxylic acidC11H9ClO5UNII-EB6BD1257YOchratoxin ??
이름 더 보기
Ochratoxin α(R)-Ochratoxin αOchratoxin-alpha in acetonitrilealpha-Ochratoxin 10 μg/mL in AcetonitrileOchratoxin alpha from Aspergillus ochraceus5-Chloro-8-hydroxy-3-methyl-1-oxoisochroman-7-carboxylic acid(R)-5-Chloro-8-hydroxy-3-methyl-1-oxo-7-isochromancarboxylic acid(3R)-5-Chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromene-7-carboxylicacid(R)-1-Oxo-3-methyl-5-chloro-3,4-dihydro-8-hydroxy-1H-2-benzopyran-7-carboxylic acid
2a-Hydroxycoprinolone(-)-ochratoxin alpha.ALPHA.-OCHRATOXIN(R)-(-)-ochratoxin alpha(R)-5-Chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-carboxylic acidorb1691389(R)-OCHRATOXIN .ALPHA.SCHEMBL15197507
데이터베이스 식별자
- CAS
19165-63-0- PubChem CID
- 107911
- DTXSID
DTXSID601017595- ChEBI
CHEBI:133917- UNII
- EB6BD1257Y
- Nikkaji
- J247.755F
물성
구조 계산 물성
- XLogP
- 3.4
- 극성 표면적
- 83.8 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 17
- 형식 전하
- 0
- 복잡도
- 345
물리화학적 성질
- 끓는 점
- 521.4 · 521.4±50.0 °C(Predicted)
- 밀도
- 1.539 · 1.539±0.06 g/cm3(Predicted)
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 2.13 · 2.13±0.40(Predicted)
- 색상
- 회백색
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- HS 번호
- 2932209090
화학 및 산업
공급사13 곳
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